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

C28H38N8O2 — CID 154827274

IUPACcis-(1R,4S)-4-hydroxy-2,2-dimethyl-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(C)(C)C2)c1
InChIInChI=1S/C28H38N8O2/c1-18-12-22(32-23(13-18)33-24-14-19(2)34-35-24)28(38)9-8-21(27(3,4)17-28)26(37)30-16-20-6-7-25(29-15-20)36-11-5-10-31-36/h5-7,10-13,15,19,21,24,34-35,38H,8-9,14,16-17H2,1-4H3,(H,30,37)(H,32,33)/t19?,21-,24?,28-/m0/s1
InChIKeyHROFQVAHNSPWEW-UUEAHGLQSA-N
MW518.67 g/mol
LogP2.93
Rot. Bonds7

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

cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide (PubChem CID 154827274) has the molecular formula C28H38N8O2 and a molecular weight of 518.67 g/mol. Its IUPAC name is cis-(1R,4S)-4-hydroxy-2,2-dimethyl-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 Namecis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide
PubChem CID154827274
Molecular FormulaC28H38N8O2
Molecular Weight518.67 g/mol
Exact Mass518.31
IUPAC Namecis-(1R,4S)-4-hydroxy-2,2-dimethyl-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(C)(C)C2)c1
InChIInChI=1S/C28H38N8O2/c1-18-12-22(32-23(13-18)33-24-14-19(2)34-35-24)28(38)9-8-21(27(3,4)17-28)26(37)30-16-20-6-7-25(29-15-20)36-11-5-10-31-36/h5-7,10-13,15,19,21,24,34-35,38H,8-9,14,16-17H2,1-4H3,(H,30,37)(H,32,33)/t19?,21-,24?,28-/m0/s1
InChIKeyHROFQVAHNSPWEW-UUEAHGLQSA-N
XLogP2.93
TPSA129.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.67
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze cis-(1R,4S)-4-hydroxy-2,2-dimethyl-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 cis-(1R,4S)-4-hydroxy-2,2-dimethyl-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 cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide (CID 154827274) is cis-(1R,4S)-4-hydroxy-2,2-dimethyl-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 cis-(1R,4S)-4-hydroxy-2,2-dimethyl-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 cis-(1R,4S)-4-hydroxy-2,2-dimethyl-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(C)(C)C2)c1.
What is the InChIKey of cis-(1R,4S)-4-hydroxy-2,2-dimethyl-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 HROFQVAHNSPWEW-UUEAHGLQSA-N. The full InChI is InChI=1S/C28H38N8O2/c1-18-12-22(32-23(13-18)33-24-14-19(2)34-35-24)28(38)9-8-21(27(3,4)17-28)26(37)30-16-20-6-7-25(29-15-20)36-11-5-10-31-36/h5-7,10-13,15,19,21,24,34-35,38H,8-9,14,16-17H2,1-4H3,(H,30,37)(H,32,33)/t19?,21-,24?,28-/m0/s1.
What are the key properties of cis-(1R,4S)-4-hydroxy-2,2-dimethyl-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide?
cis-(1R,4S)-4-hydroxy-2,2-dimethyl-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 518.67 g/mol, XLogP of 2.93, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,4S)-4-hydroxy-2,2-dimethyl-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 154827274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).