1-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]-4-methyl-2-pyridinyl]cyclohexane-1-carboxamide

C27H31FN8O — CID 176719725

IUPAC1-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]-4-methyl-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCc1cc(N(c2cc(C)[nH]n2)[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)nc(C2(C(N)=O)CCCCC2)c1
InChIInChI=1S/C27H31FN8O/c1-17-11-22(27(26(29)37)9-5-4-6-10-27)32-24(12-17)36(25-13-18(2)33-34-25)19(3)20-7-8-23(30-14-20)35-16-21(28)15-31-35/h7-8,11-16,19H,4-6,9-10H2,1-3H3,(H2,29,37)(H,33,34)/t19-/m0/s1
InChIKeyWCYDJZMQXQDMSO-IBGZPJMESA-N
MW502.60 g/mol
LogP4.73
Rot. Bonds7

About 1-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]-4-methyl-2-pyridinyl]cyclohexane-1-carboxamide

1-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]-4-methyl-2-pyridinyl]cyclohexane-1-carboxamide (PubChem CID 176719725) has the molecular formula C27H31FN8O and a molecular weight of 502.60 g/mol. Its IUPAC name is 1-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]-4-methyl-2-pyridinyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]-4-methyl-2-pyridinyl]cyclohexane-1-carboxamide
PubChem CID176719725
Molecular FormulaC27H31FN8O
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name1-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]-4-methyl-2-pyridinyl]cyclohexane-1-carboxamide
SMILESCc1cc(N(c2cc(C)[nH]n2)[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)nc(C2(C(N)=O)CCCCC2)c1
InChIInChI=1S/C27H31FN8O/c1-17-11-22(27(26(29)37)9-5-4-6-10-27)32-24(12-17)36(25-13-18(2)33-34-25)19(3)20-7-8-23(30-14-20)35-16-21(28)15-31-35/h7-8,11-16,19H,4-6,9-10H2,1-3H3,(H2,29,37)(H,33,34)/t19-/m0/s1
InChIKeyWCYDJZMQXQDMSO-IBGZPJMESA-N
XLogP4.73
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]-4-methyl-2-pyridinyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]-4-methyl-2-pyridinyl]cyclohexane-1-carboxamide (CID 176719725) is 1-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]-4-methyl-2-pyridinyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]-4-methyl-2-pyridinyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]-4-methyl-2-pyridinyl]cyclohexane-1-carboxamide is Cc1cc(N(c2cc(C)[nH]n2)[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)nc(C2(C(N)=O)CCCCC2)c1.
What is the InChIKey of 1-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]-4-methyl-2-pyridinyl]cyclohexane-1-carboxamide?
The InChIKey is WCYDJZMQXQDMSO-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31FN8O/c1-17-11-22(27(26(29)37)9-5-4-6-10-27)32-24(12-17)36(25-13-18(2)33-34-25)19(3)20-7-8-23(30-14-20)35-16-21(28)15-31-35/h7-8,11-16,19H,4-6,9-10H2,1-3H3,(H2,29,37)(H,33,34)/t19-/m0/s1.
What are the key properties of 1-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]-4-methyl-2-pyridinyl]cyclohexane-1-carboxamide?
1-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]-4-methyl-2-pyridinyl]cyclohexane-1-carboxamide has a molecular weight of 502.60 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-(5-methyl-1H-pyrazol-3-yl)amino]-4-methyl-2-pyridinyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 176719725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).