1-N'-(4-fluoro-1-methylcyclohexyl)-1-N-[3-fluoro-4-[[7-(1H-pyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide

C29H28F2N6O3 — CID 134375214

About 1-N'-(4-fluoro-1-methylcyclohexyl)-1-N-[3-fluoro-4-[[7-(1H-pyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluoro-1-methylcyclohexyl)-1-N-[3-fluoro-4-[[7-(1H-pyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 134375214) has the molecular formula C29H28F2N6O3 and a molecular weight of 546.58 g/mol. Its IUPAC name is 1-N'-(4-fluoro-1-methylcyclohexyl)-1-N-[3-fluoro-4-[[7-(1H-pyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-(4-fluoro-1-methylcyclohexyl)-1-N-[3-fluoro-4-[[7-(1H-pyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 134375214
• Molecular Formula: C29H28F2N6O3
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.22
• IUPAC Name: 1-N'-(4-fluoro-1-methylcyclohexyl)-1-N-[3-fluoro-4-[[7-(1H-pyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
• SMILES: CC1(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc5cc(-c6cn[nH]c6)ncc45)c(F)c3)CC2)CCC(F)CC1
• InChI: InChI=1S/C29H28F2N6O3/c1-28(7-4-18(30)5-8-28)37-27(39)29(9-10-29)26(38)36-19-2-3-25(21(31)12-19)40-24-6-11-32-23-13-22(33-16-20(23)24)17-14-34-35-15-17/h2-3,6,11-16,18H,4-5,7-10H2,1H3,(H,34,35)(H,36,38)(H,37,39)
• InChIKey: ZFCGREAVEGWZQP-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-fluoro-1-methylcyclohexyl)-1-N-[3-fluoro-4-[[7-(1H-pyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-(4-fluoro-1-methylcyclohexyl)-1-N-[3-fluoro-4-[[7-(1H-pyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide (CID 134375214) is 1-N'-(4-fluoro-1-methylcyclohexyl)-1-N-[3-fluoro-4-[[7-(1H-pyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-(4-fluoro-1-methylcyclohexyl)-1-N-[3-fluoro-4-[[7-(1H-pyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-(4-fluoro-1-methylcyclohexyl)-1-N-[3-fluoro-4-[[7-(1H-pyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide is CC1(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc5cc(-c6cn[nH]c6)ncc45)c(F)c3)CC2)CCC(F)CC1.

What is the InChIKey of 1-N'-(4-fluoro-1-methylcyclohexyl)-1-N-[3-fluoro-4-[[7-(1H-pyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is ZFCGREAVEGWZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O3/c1-28(7-4-18(30)5-8-28)37-27(39)29(9-10-29)26(38)36-19-2-3-25(21(31)12-19)40-24-6-11-32-23-13-22(33-16-20(23)24)17-14-34-35-15-17/h2-3,6,11-16,18H,4-5,7-10H2,1H3,(H,34,35)(H,36,38)(H,37,39).

What are the key properties of 1-N'-(4-fluoro-1-methylcyclohexyl)-1-N-[3-fluoro-4-[[7-(1H-pyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

1-N'-(4-fluoro-1-methylcyclohexyl)-1-N-[3-fluoro-4-[[7-(1H-pyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 546.58 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-(4-fluoro-1-methylcyclohexyl)-1-N-[3-fluoro-4-[[7-(1H-pyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 134375214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).