N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohex-3-ene-1-carboxamide

C30H30FN9O2 — CID 155329726

About N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohex-3-ene-1-carboxamide

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 155329726) has the molecular formula C30H30FN9O2 and a molecular weight of 567.63 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]-1,7-naphthyridin-8-yl]cyclohex-3-ene-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]-1,7-naphthyridin-8-yl]cyclohex-3-ene-1-carboxamide
• PubChem CID: 155329726
• Molecular Formula: C30H30FN9O2
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.25
• IUPAC Name: N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohex-3-ene-1-carboxamide
• SMILES: COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC=C(c2nc(Nc3cc(C)[nH]n3)cc3cccnc23)CC1
• InChI: InChI=1S/C30H30FN9O2/c1-18-13-25(39-38-18)36-24-14-21-5-4-12-32-27(21)28(37-24)20-8-10-30(42-3,11-9-20)29(41)35-19(2)22-6-7-26(33-15-22)40-17-23(31)16-34-40/h4-8,12-17,19H,9-11H2,1-3H3,(H,35,41)(H2,36,37,38,39)/t19-,30?/m0/s1
• InChIKey: PHUIHPBCRCRFNL-QUZMYUOTSA-N
• XLogP: 4.95
• TPSA: 135.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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]-1,7-naphthyridin-8-yl]cyclohex-3-ene-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]-1,7-naphthyridin-8-yl]cyclohex-3-ene-1-carboxamide (CID 155329726) is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohex-3-ene-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]-1,7-naphthyridin-8-yl]cyclohex-3-ene-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]-1,7-naphthyridin-8-yl]cyclohex-3-ene-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC=C(c2nc(Nc3cc(C)[nH]n3)cc3cccnc23)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]-1,7-naphthyridin-8-yl]cyclohex-3-ene-1-carboxamide?

The InChIKey is PHUIHPBCRCRFNL-QUZMYUOTSA-N. The full InChI is InChI=1S/C30H30FN9O2/c1-18-13-25(39-38-18)36-24-14-21-5-4-12-32-27(21)28(37-24)20-8-10-30(42-3,11-9-20)29(41)35-19(2)22-6-7-26(33-15-22)40-17-23(31)16-34-40/h4-8,12-17,19H,9-11H2,1-3H3,(H,35,41)(H2,36,37,38,39)/t19-,30?/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]-1,7-naphthyridin-8-yl]cyclohex-3-ene-1-carboxamide?

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-1,7-naphthyridin-8-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 567.63 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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]-1,7-naphthyridin-8-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 155329726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).