Question 1

What is the IUPAC name of 4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide;4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide?

Accepted Answer

The IUPAC name of 4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide;4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide (CID 167570838) is 4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide;4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide.

Question 2

What is the SMILES notation for 4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide;4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide?

Accepted Answer

The canonical SMILES for 4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide;4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(C)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)ccc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)ccc2C#N)CC1.

Question 3

What is the InChIKey of 4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide;4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide?

Accepted Answer

The InChIKey is FWQVIHJMAPHNMY-OXSCNBQLSA-N. The full InChI is InChI=1S/C29H33N9O2.C28H30FN9O2/c1-18-15-32-38(17-18)26-8-6-23(16-31-26)20(3)33-28(39)29(40-4)11-9-21(10-12-29)27-22(14-30)5-7-24(35-27)34-25-13-19(2)36-37-25;1-17-12-24(37-36-17)34-23-6-4-20(13-30)26(35-23)19-8-10-28(40-3,11-9-19)27(39)33-18(2)21-5-7-25(31-14-21)38-16-22(29)15-32-38/h5-8,13,15-17,20-21H,9-12H2,1-4H3,(H,33,39)(H2,34,35,36,37);4-7,12,14-16,18-19H,8-11H2,1-3H3,(H,33,39)(H2,34,35,36,37)/t20-,21?,29?;18-,19?,28?/m00/s1.

Question 4

What are the key properties of 4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide;4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide?

Accepted Answer

4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide;4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 1083.25 g/mol, XLogP of 8.91, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide;4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 167570838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide;4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide
PubChem CID	167570838
Molecular Formula	C57H63FN18O4
Molecular Weight	1083.25 g/mol
Exact Mass	1082.53
IUPAC Name	4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide;4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide
SMILES	COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(C)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)ccc2C#N)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)ccc2C#N)CC1
InChI	InChI=1S/C29H33N9O2.C28H30FN9O2/c1-18-15-32-38(17-18)26-8-6-23(16-31-26)20(3)33-28(39)29(40-4)11-9-21(10-12-29)27-22(14-30)5-7-24(35-27)34-25-13-19(2)36-37-25;1-17-12-24(37-36-17)34-23-6-4-20(13-30)26(35-23)19-8-10-28(40-3,11-9-19)27(39)33-18(2)21-5-7-25(31-14-21)38-16-22(29)15-32-38/h5-8,13,15-17,20-21H,9-12H2,1-4H3,(H,33,39)(H2,34,35,36,37);4-7,12,14-16,18-19H,8-11H2,1-3H3,(H,33,39)(H2,34,35,36,37)/t20-,21?,29?;18-,19?,28?/m00/s1
InChIKey	FWQVIHJMAPHNMY-OXSCNBQLSA-N
XLogP	8.91
TPSA	292.86 Å²
H-Bond Donors	6
H-Bond Acceptors	18
Rotatable Bonds	16
Heavy Atoms	80
Complexity	—

Rule	Value
MW ≤ 500	1083.25
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide;4-[3-cyano-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions