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

C56H66F2N16O4 — CID 159817036

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

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide (PubChem CID 159817036) has the molecular formula C56H66F2N16O4 and a molecular weight of 1065.25 g/mol. Its IUPAC name is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide
• PubChem CID: 159817036
• Molecular Formula: C56H66F2N16O4
• Molecular Weight: 1065.25 g/mol
• Exact Mass: 1064.54
• IUPAC Name: N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide
• SMILES: COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Cc3cc(C)[nH]n3)n2)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Cc3cc(C)[nH]n3)n2)CC1
• InChI: InChI=1S/2C28H33FN8O2/c2*1-17-11-23(13-24-12-18(2)35-36-24)34-26(32-17)20-7-9-28(39-4,10-8-20)27(38)33-19(3)21-5-6-25(30-14-21)37-16-22(29)15-31-37/h2*5-6,11-12,14-16,19-20H,7-10,13H2,1-4H3,(H,33,38)(H,35,36)/t2*19-,20?,28?/m00/s1
• InChIKey: NLSXPYNJCRIACT-HJOITBRWSA-N
• XLogP: 8.09
• TPSA: 247.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.25
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide (CID 159817036) is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide.

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

The canonical SMILES for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Cc3cc(C)[nH]n3)n2)CC1.COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Cc3cc(C)[nH]n3)n2)CC1.

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

The InChIKey is NLSXPYNJCRIACT-HJOITBRWSA-N. The full InChI is InChI=1S/2C28H33FN8O2/c2*1-17-11-23(13-24-12-18(2)35-36-24)34-26(32-17)20-7-9-28(39-4,10-8-20)27(38)33-19(3)21-5-6-25(30-14-21)37-16-22(29)15-31-37/h2*5-6,11-12,14-16,19-20H,7-10,13H2,1-4H3,(H,33,38)(H,35,36)/t2*19-,20?,28?/m00/s1.

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

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide has a molecular weight of 1065.25 g/mol, XLogP of 8.09, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 159817036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).