(2-chloro-3-fluoro-4-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethyl)-5-methylpyrazol-3-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone

C70H81ClF6N18O3 — CID 159271217

IUPAC(2-chloro-3-fluoro-4-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethyl)-5-methylpyrazol-3-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone
SMILESCc1cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)n(C(F)F)n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(F)ccc(F)c3F)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccnc(Cl)c3F)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C24H26F3N5O.C23H26ClFN6O.C23H29F2N7O/c1-14-8-10-30(12-14)23-15(2)13-32-20(28-23)11-18(29-32)19-5-3-4-9-31(19)24(33)21-16(25)6-7-17(26)22(21)27;1-14-7-10-29(12-14)22-15(2)13-31-19(27-22)11-17(28-31)18-5-3-4-9-30(18)23(32)16-6-8-26-21(24)20(16)25;1-14-7-9-29(12-14)21-15(2)13-31-20(26-21)11-17(28-31)18-6-4-5-8-30(18)22(33)19-10-16(3)27-32(19)23(24)25/h6-7,11,13-14,19H,3-5,8-10,12H2,1-2H3;6,8,11,13-14,18H,3-5,7,9-10,12H2,1-2H3;10-11,13-14,18,23H,4-9,12H2,1-3H3/t14-,19-;2*14-,18-/m000/s1
InChIKeyKXSXZFFQKVZBTO-RXYSURDXSA-N
MW1371.98 g/mol
LogP13.26
Rot. Bonds10

About (2-chloro-3-fluoro-4-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethyl)-5-methylpyrazol-3-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone

(2-chloro-3-fluoro-4-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethyl)-5-methylpyrazol-3-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone (PubChem CID 159271217) has the molecular formula C70H81ClF6N18O3 and a molecular weight of 1371.98 g/mol. Its IUPAC name is (2-chloro-3-fluoro-4-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethyl)-5-methylpyrazol-3-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone.

Molecular Properties

Compound Name(2-chloro-3-fluoro-4-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethyl)-5-methylpyrazol-3-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone
PubChem CID159271217
Molecular FormulaC70H81ClF6N18O3
Molecular Weight1371.98 g/mol
Exact Mass1370.63
IUPAC Name(2-chloro-3-fluoro-4-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethyl)-5-methylpyrazol-3-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone
SMILESCc1cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)n(C(F)F)n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(F)ccc(F)c3F)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccnc(Cl)c3F)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C24H26F3N5O.C23H26ClFN6O.C23H29F2N7O/c1-14-8-10-30(12-14)23-15(2)13-32-20(28-23)11-18(29-32)19-5-3-4-9-31(19)24(33)21-16(25)6-7-17(26)22(21)27;1-14-7-10-29(12-14)22-15(2)13-31-19(27-22)11-17(28-31)18-5-3-4-9-30(18)23(32)16-6-8-26-21(24)20(16)25;1-14-7-9-29(12-14)21-15(2)13-31-20(26-21)11-17(28-31)18-6-4-5-8-30(18)22(33)19-10-16(3)27-32(19)23(24)25/h6-7,11,13-14,19H,3-5,8-10,12H2,1-2H3;6,8,11,13-14,18H,3-5,7,9-10,12H2,1-2H3;10-11,13-14,18,23H,4-9,12H2,1-3H3/t14-,19-;2*14-,18-/m000/s1
InChIKeyKXSXZFFQKVZBTO-RXYSURDXSA-N
XLogP13.26
TPSA191.93 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001371.98
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2-chloro-3-fluoro-4-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethyl)-5-methylpyrazol-3-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone with MolForge

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Related Compounds

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(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone;(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
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(3-chloro-2,4,5-trifluorophenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
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[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(trifluoromethyl)pyridin-2-yl]methanone
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[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
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[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
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[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-[(4R)-1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[3-chloro-4-(trifluoromethyl)-2-pyridinyl]-[(4R)-4-methyl-1-pyrazin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[4-chloro-5-(trifluoromethyl)-3-pyridinyl]-[(4R)-4-methyl-1-pyrazin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90408817

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-fluoro-4-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethyl)-5-methylpyrazol-3-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone?
The IUPAC name of (2-chloro-3-fluoro-4-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethyl)-5-methylpyrazol-3-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone (CID 159271217) is (2-chloro-3-fluoro-4-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethyl)-5-methylpyrazol-3-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone.
What is the SMILES notation for (2-chloro-3-fluoro-4-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethyl)-5-methylpyrazol-3-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone?
The canonical SMILES for (2-chloro-3-fluoro-4-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethyl)-5-methylpyrazol-3-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone is Cc1cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)n(C(F)F)n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3c(F)ccc(F)c3F)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccnc(Cl)c3F)cc2nc1N1CC[C@H](C)C1.
What is the InChIKey of (2-chloro-3-fluoro-4-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethyl)-5-methylpyrazol-3-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone?
The InChIKey is KXSXZFFQKVZBTO-RXYSURDXSA-N. The full InChI is InChI=1S/C24H26F3N5O.C23H26ClFN6O.C23H29F2N7O/c1-14-8-10-30(12-14)23-15(2)13-32-20(28-23)11-18(29-32)19-5-3-4-9-31(19)24(33)21-16(25)6-7-17(26)22(21)27;1-14-7-10-29(12-14)22-15(2)13-31-19(27-22)11-17(28-31)18-5-3-4-9-30(18)23(32)16-6-8-26-21(24)20(16)25;1-14-7-9-29(12-14)21-15(2)13-31-20(26-21)11-17(28-31)18-6-4-5-8-30(18)22(33)19-10-16(3)27-32(19)23(24)25/h6-7,11,13-14,19H,3-5,8-10,12H2,1-2H3;6,8,11,13-14,18H,3-5,7,9-10,12H2,1-2H3;10-11,13-14,18,23H,4-9,12H2,1-3H3/t14-,19-;2*14-,18-/m000/s1.
What are the key properties of (2-chloro-3-fluoro-4-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethyl)-5-methylpyrazol-3-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone?
(2-chloro-3-fluoro-4-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethyl)-5-methylpyrazol-3-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone has a molecular weight of 1371.98 g/mol, XLogP of 13.26, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-fluoro-4-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[2-(difluoromethyl)-5-methylpyrazol-3-yl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone is sourced from PubChem (CID 159271217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).