N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]dioxolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide

C28H31FN8O4 — CID 164829955

About N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]dioxolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]dioxolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide (PubChem CID 164829955) has the molecular formula C28H31FN8O4 and a molecular weight of 562.61 g/mol. Its IUPAC name is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]dioxolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]dioxolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide
• PubChem CID: 164829955
• Molecular Formula: C28H31FN8O4
• Molecular Weight: 562.61 g/mol
• Exact Mass: 562.25
• IUPAC Name: N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]dioxolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide
• SMILES: COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3c2OCO3)CC1
• InChI: InChI=1S/C28H31FN8O4/c1-16-10-23(36-35-16)33-22-11-21-26(41-15-40-21)25(34-22)18-6-8-28(39-3,9-7-18)27(38)32-17(2)19-4-5-24(30-12-19)37-14-20(29)13-31-37/h4-5,10-14,17-18H,6-9,15H2,1-3H3,(H,32,38)(H2,33,34,35,36)/t17-,18?,28?/m0/s1
• InChIKey: SXIYORDHJPVITE-FESOMXASSA-N
• XLogP: 4.23
• TPSA: 141.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]dioxolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide (CID 164829955) is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]dioxolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide.

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

The canonical SMILES for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]dioxolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3c2OCO3)CC1.

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

The InChIKey is SXIYORDHJPVITE-FESOMXASSA-N. The full InChI is InChI=1S/C28H31FN8O4/c1-16-10-23(36-35-16)33-22-11-21-26(41-15-40-21)25(34-22)18-6-8-28(39-3,9-7-18)27(38)32-17(2)19-4-5-24(30-12-19)37-14-20(29)13-31-37/h4-5,10-14,17-18H,6-9,15H2,1-3H3,(H,32,38)(H2,33,34,35,36)/t17-,18?,28?/m0/s1.

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

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]dioxolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide has a molecular weight of 562.61 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]dioxolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 164829955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).