(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxamide;1-(hydroxymethyl)-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxylic acid

C56H68F2N16O5 — CID 158896252

IUPAC(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxamide;1-(hydroxymethyl)-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxylic acid
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2cc(C)nc(Cc3cc(C)[nH]n3)n2)CC1.C[C@H](N)c1ccc(-n2cc(F)cn2)nc1.Cc1cc(C2CCC(CO)(C(=O)O)CC2)nc(Cc2cc(C)[nH]n2)n1
InChIInChI=1S/C28H33FN8O2.C18H24N4O3.C10H11FN4/c1-17-12-24(34-25(32-17)13-23-11-18(2)35-36-23)20-7-9-28(39-4,10-8-20)27(38)33-19(3)21-5-6-26(30-14-21)37-16-22(29)15-31-37;1-11-8-15(13-3-5-18(10-23,6-4-13)17(24)25)20-16(19-11)9-14-7-12(2)21-22-14;1-7(12)8-2-3-10(13-4-8)15-6-9(11)5-14-15/h5-6,11-12,14-16,19-20H,7-10,13H2,1-4H3,(H,33,38)(H,35,36);7-8,13,23H,3-6,9-10H2,1-2H3,(H,21,22)(H,24,25);2-7H,12H2,1H3/t19-,20?,28?;;7-/m0.0/s1
InChIKeyJEWFXHFNRWZTLI-KMEBTYSFSA-N
MW1083.26 g/mol
LogP7.60
Rot. Bonds15

About (1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxamide;1-(hydroxymethyl)-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxylic acid

(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxamide;1-(hydroxymethyl)-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxylic acid (PubChem CID 158896252) has the molecular formula C56H68F2N16O5 and a molecular weight of 1083.26 g/mol. Its IUPAC name is (1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxamide;1-(hydroxymethyl)-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxamide;1-(hydroxymethyl)-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxylic acid
PubChem CID158896252
Molecular FormulaC56H68F2N16O5
Molecular Weight1083.26 g/mol
Exact Mass1082.55
IUPAC Name(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxamide;1-(hydroxymethyl)-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxylic acid
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2cc(C)nc(Cc3cc(C)[nH]n3)n2)CC1.C[C@H](N)c1ccc(-n2cc(F)cn2)nc1.Cc1cc(C2CCC(CO)(C(=O)O)CC2)nc(Cc2cc(C)[nH]n2)n1
InChIInChI=1S/C28H33FN8O2.C18H24N4O3.C10H11FN4/c1-17-12-24(34-25(32-17)13-23-11-18(2)35-36-23)20-7-9-28(39-4,10-8-20)27(38)33-19(3)21-5-6-26(30-14-21)37-16-22(29)15-31-37;1-11-8-15(13-3-5-18(10-23,6-4-13)17(24)25)20-16(19-11)9-14-7-12(2)21-22-14;1-7(12)8-2-3-10(13-4-8)15-6-9(11)5-14-15/h5-6,11-12,14-16,19-20H,7-10,13H2,1-4H3,(H,33,38)(H,35,36);7-8,13,23H,3-6,9-10H2,1-2H3,(H,21,22)(H,24,25);2-7H,12H2,1H3/t19-,20?,28?;;7-/m0.0/s1
InChIKeyJEWFXHFNRWZTLI-KMEBTYSFSA-N
XLogP7.60
TPSA292.22 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001083.26
LogP ≤ 57.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze (1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxamide;1-(hydroxymethyl)-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Pralsetinib
CID 129073603
4-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one
CID 146635568
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide
CID 129073633
1-ethoxy-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide
CID 129088595
4-fluoro-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide
CID 129088597
BLU-667 trans form
CID 129088601
N-[(1S)-1-[6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-{4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}cyclohexane-1-carboxamide
CID 138108780
4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one
CID 146635571
4-[(1R)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-1-oxa-4-azaspiro[5.5]undecan-5-one
CID 155177028
9-[4-[[5-[[4-fluoro-1-[5-[1-[9-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-yl]ethyl]-2-pyridinyl]pyrazol-3-yl]methyl]-1H-pyrazol-3-yl]amino]-6-methylpyrimidin-2-yl]-4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
CID 155177277
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide
CID 158974609
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-[1-(2-hydroxy-2-methylpropyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxycyclohexane-1-carboxamide
CID 163457085

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxamide;1-(hydroxymethyl)-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxamide;1-(hydroxymethyl)-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxylic acid (CID 158896252) is (1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxamide;1-(hydroxymethyl)-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxamide;1-(hydroxymethyl)-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxamide;1-(hydroxymethyl)-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxylic acid is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2cc(C)nc(Cc3cc(C)[nH]n3)n2)CC1.C[C@H](N)c1ccc(-n2cc(F)cn2)nc1.Cc1cc(C2CCC(CO)(C(=O)O)CC2)nc(Cc2cc(C)[nH]n2)n1.
What is the InChIKey of (1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxamide;1-(hydroxymethyl)-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxylic acid?
The InChIKey is JEWFXHFNRWZTLI-KMEBTYSFSA-N. The full InChI is InChI=1S/C28H33FN8O2.C18H24N4O3.C10H11FN4/c1-17-12-24(34-25(32-17)13-23-11-18(2)35-36-23)20-7-9-28(39-4,10-8-20)27(38)33-19(3)21-5-6-26(30-14-21)37-16-22(29)15-31-37;1-11-8-15(13-3-5-18(10-23,6-4-13)17(24)25)20-16(19-11)9-14-7-12(2)21-22-14;1-7(12)8-2-3-10(13-4-8)15-6-9(11)5-14-15/h5-6,11-12,14-16,19-20H,7-10,13H2,1-4H3,(H,33,38)(H,35,36);7-8,13,23H,3-6,9-10H2,1-2H3,(H,21,22)(H,24,25);2-7H,12H2,1H3/t19-,20?,28?;;7-/m0.0/s1.
What are the key properties of (1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxamide;1-(hydroxymethyl)-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxylic acid?
(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxamide;1-(hydroxymethyl)-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxylic acid has a molecular weight of 1083.26 g/mol, XLogP of 7.60, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethanamine;N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxamide;1-(hydroxymethyl)-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158896252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).