(1S,2R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide

C28H37FN8O2 — CID 154827279

IUPAC(1S,2R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCc1cc(NC2CC(C)NN2)nc([C@@]2(O)CC[C@H](C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)[C@H](C)C2)c1
InChIInChI=1S/C28H37FN8O2/c1-16-9-23(33-24(10-16)34-25-11-18(3)35-36-25)28(39)8-7-22(17(2)12-28)27(38)32-19(4)20-5-6-26(30-13-20)37-15-21(29)14-31-37/h5-6,9-10,13-15,17-19,22,25,35-36,39H,7-8,11-12H2,1-4H3,(H,32,38)(H,33,34)/t17-,18?,19+,22+,25?,28-/m1/s1
InChIKeyOCDXOAABPKGOOU-UQOUTGLBSA-N
MW536.66 g/mol
LogP3.24
Rot. Bonds7

About (1S,2R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide

(1S,2R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide (PubChem CID 154827279) has the molecular formula C28H37FN8O2 and a molecular weight of 536.66 g/mol. Its IUPAC name is (1S,2R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide
PubChem CID154827279
Molecular FormulaC28H37FN8O2
Molecular Weight536.66 g/mol
Exact Mass536.30
IUPAC Name(1S,2R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCc1cc(NC2CC(C)NN2)nc([C@@]2(O)CC[C@H](C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)[C@H](C)C2)c1
InChIInChI=1S/C28H37FN8O2/c1-16-9-23(33-24(10-16)34-25-11-18(3)35-36-25)28(39)8-7-22(17(2)12-28)27(38)32-19(4)20-5-6-26(30-13-20)37-15-21(29)14-31-37/h5-6,9-10,13-15,17-19,22,25,35-36,39H,7-8,11-12H2,1-4H3,(H,32,38)(H,33,34)/t17-,18?,19+,22+,25?,28-/m1/s1
InChIKeyOCDXOAABPKGOOU-UQOUTGLBSA-N
XLogP3.24
TPSA129.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1S,2R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide?
The IUPAC name of (1S,2R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide (CID 154827279) is (1S,2R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,2R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,2R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide is Cc1cc(NC2CC(C)NN2)nc([C@@]2(O)CC[C@H](C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)[C@H](C)C2)c1.
What is the InChIKey of (1S,2R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide?
The InChIKey is OCDXOAABPKGOOU-UQOUTGLBSA-N. The full InChI is InChI=1S/C28H37FN8O2/c1-16-9-23(33-24(10-16)34-25-11-18(3)35-36-25)28(39)8-7-22(17(2)12-28)27(38)32-19(4)20-5-6-26(30-13-20)37-15-21(29)14-31-37/h5-6,9-10,13-15,17-19,22,25,35-36,39H,7-8,11-12H2,1-4H3,(H,32,38)(H,33,34)/t17-,18?,19+,22+,25?,28-/m1/s1.
What are the key properties of (1S,2R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide?
(1S,2R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide has a molecular weight of 536.66 g/mol, XLogP of 3.24, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 154827279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).