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

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 Name: 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
• Molecular Formula: C₃₀H₃₆FN₉O₂
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.30
• IUPAC Name: 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
• SMILES: 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
• InChI: 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
• InChIKey: HQMOQCNFZYVOGM-ZGBDVZGHSA-N
• XLogP: 4.04
• TPSA: 141.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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).

Sources

• PubChem CID 155329810 — identifiers, structure, computed properties (public domain)

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