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

C27H36N8O2 — CID 154827270

IUPAC(1S,2R,4R)-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide
SMILESCc1cc(NC2CC(C)NN2)nc([C@@]2(O)CC[C@H](C(=O)NCc3ccc(-n4cccn4)nc3)[C@H](C)C2)c1
InChIInChI=1S/C27H36N8O2/c1-17-11-22(31-23(12-17)32-24-13-19(3)33-34-24)27(37)8-7-21(18(2)14-27)26(36)29-16-20-5-6-25(28-15-20)35-10-4-9-30-35/h4-6,9-12,15,18-19,21,24,33-34,37H,7-8,13-14,16H2,1-3H3,(H,29,36)(H,31,32)/t18-,19?,21+,24?,27-/m1/s1
InChIKeySNWKDTNSUFIMII-KHOJEKIRSA-N
MW504.64 g/mol
LogP2.54
Rot. Bonds7

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

(1S,2R,4R)-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide (PubChem CID 154827270) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is (1S,2R,4R)-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,4R)-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide
PubChem CID154827270
Molecular FormulaC27H36N8O2
Molecular Weight504.64 g/mol
Exact Mass504.30
IUPAC Name(1S,2R,4R)-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide
SMILESCc1cc(NC2CC(C)NN2)nc([C@@]2(O)CC[C@H](C(=O)NCc3ccc(-n4cccn4)nc3)[C@H](C)C2)c1
InChIInChI=1S/C27H36N8O2/c1-17-11-22(31-23(12-17)32-24-13-19(3)33-34-24)27(37)8-7-21(18(2)14-27)26(36)29-16-20-5-6-25(28-15-20)35-10-4-9-30-35/h4-6,9-12,15,18-19,21,24,33-34,37H,7-8,13-14,16H2,1-3H3,(H,29,36)(H,31,32)/t18-,19?,21+,24?,27-/m1/s1
InChIKeySNWKDTNSUFIMII-KHOJEKIRSA-N
XLogP2.54
TPSA129.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 52.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of (1S,2R,4R)-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide (CID 154827270) is (1S,2R,4R)-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,2R,4R)-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,2R,4R)-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide is Cc1cc(NC2CC(C)NN2)nc([C@@]2(O)CC[C@H](C(=O)NCc3ccc(-n4cccn4)nc3)[C@H](C)C2)c1.
What is the InChIKey of (1S,2R,4R)-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is SNWKDTNSUFIMII-KHOJEKIRSA-N. The full InChI is InChI=1S/C27H36N8O2/c1-17-11-22(31-23(12-17)32-24-13-19(3)33-34-24)27(37)8-7-21(18(2)14-27)26(36)29-16-20-5-6-25(28-15-20)35-10-4-9-30-35/h4-6,9-12,15,18-19,21,24,33-34,37H,7-8,13-14,16H2,1-3H3,(H,29,36)(H,31,32)/t18-,19?,21+,24?,27-/m1/s1.
What are the key properties of (1S,2R,4R)-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide?
(1S,2R,4R)-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 504.64 g/mol, XLogP of 2.54, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-4-hydroxy-2-methyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 154827270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).