4-[3-cyano-6-[(3,5-dimethyl-1,2-dihydropyrazol-3-yl)amino]-5-methyl-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide

C30H36FN9O2 — CID 155329810

IUPAC4-[3-cyano-6-[(3,5-dimethyl-1,2-dihydropyrazol-3-yl)amino]-5-methyl-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(NC3(C)C=C(C)NN3)c(C)cc2C#N)CC1
InChIInChI=1S/C30H36FN9O2/c1-18-12-23(14-32)26(36-27(18)37-29(4)13-19(2)38-39-29)21-8-10-30(42-5,11-9-21)28(41)35-20(3)22-6-7-25(33-15-22)40-17-24(31)16-34-40/h6-7,12-13,15-17,20-21,38-39H,8-11H2,1-5H3,(H,35,41)(H,36,37)/t20-,21?,29?,30?/m0/s1
InChIKeyHQMOQCNFZYVOGM-ZGBDVZGHSA-N
MW573.68 g/mol
LogP4.04
Rot. Bonds8

About 4-[3-cyano-6-[(3,5-dimethyl-1,2-dihydropyrazol-3-yl)amino]-5-methyl-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide

4-[3-cyano-6-[(3,5-dimethyl-1,2-dihydropyrazol-3-yl)amino]-5-methyl-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide (PubChem CID 155329810) has the molecular formula C30H36FN9O2 and a molecular weight of 573.68 g/mol. Its IUPAC name is 4-[3-cyano-6-[(3,5-dimethyl-1,2-dihydropyrazol-3-yl)amino]-5-methyl-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[3-cyano-6-[(3,5-dimethyl-1,2-dihydropyrazol-3-yl)amino]-5-methyl-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide
PubChem CID155329810
Molecular FormulaC30H36FN9O2
Molecular Weight573.68 g/mol
Exact Mass573.30
IUPAC Name4-[3-cyano-6-[(3,5-dimethyl-1,2-dihydropyrazol-3-yl)amino]-5-methyl-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(NC3(C)C=C(C)NN3)c(C)cc2C#N)CC1
InChIInChI=1S/C30H36FN9O2/c1-18-12-23(14-32)26(36-27(18)37-29(4)13-19(2)38-39-29)21-8-10-30(42-5,11-9-21)28(41)35-20(3)22-6-7-25(33-15-22)40-17-24(31)16-34-40/h6-7,12-13,15-17,20-21,38-39H,8-11H2,1-5H3,(H,35,41)(H,36,37)/t20-,21?,29?,30?/m0/s1
InChIKeyHQMOQCNFZYVOGM-ZGBDVZGHSA-N
XLogP4.04
TPSA141.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.68
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[3-cyano-6-[(3,5-dimethyl-1,2-dihydropyrazol-3-yl)amino]-5-methyl-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-6-[(3,5-dimethyl-1,2-dihydropyrazol-3-yl)amino]-5-methyl-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
The IUPAC name of 4-[3-cyano-6-[(3,5-dimethyl-1,2-dihydropyrazol-3-yl)amino]-5-methyl-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide (CID 155329810) is 4-[3-cyano-6-[(3,5-dimethyl-1,2-dihydropyrazol-3-yl)amino]-5-methyl-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for 4-[3-cyano-6-[(3,5-dimethyl-1,2-dihydropyrazol-3-yl)amino]-5-methyl-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
The canonical SMILES for 4-[3-cyano-6-[(3,5-dimethyl-1,2-dihydropyrazol-3-yl)amino]-5-methyl-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(NC3(C)C=C(C)NN3)c(C)cc2C#N)CC1.
What is the InChIKey of 4-[3-cyano-6-[(3,5-dimethyl-1,2-dihydropyrazol-3-yl)amino]-5-methyl-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
The InChIKey is HQMOQCNFZYVOGM-ZGBDVZGHSA-N. The full InChI is InChI=1S/C30H36FN9O2/c1-18-12-23(14-32)26(36-27(18)37-29(4)13-19(2)38-39-29)21-8-10-30(42-5,11-9-21)28(41)35-20(3)22-6-7-25(33-15-22)40-17-24(31)16-34-40/h6-7,12-13,15-17,20-21,38-39H,8-11H2,1-5H3,(H,35,41)(H,36,37)/t20-,21?,29?,30?/m0/s1.
What are the key properties of 4-[3-cyano-6-[(3,5-dimethyl-1,2-dihydropyrazol-3-yl)amino]-5-methyl-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
4-[3-cyano-6-[(3,5-dimethyl-1,2-dihydropyrazol-3-yl)amino]-5-methyl-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide has a molecular weight of 573.68 g/mol, XLogP of 4.04, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-6-[(3,5-dimethyl-1,2-dihydropyrazol-3-yl)amino]-5-methyl-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 155329810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).