4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[(3R)-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]pyrrolidin-3-yl]amino]-3H-2,7-naphthyridin-1-one

C29H29ClF3N7O3 — CID 171524284

IUPAC4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[(3R)-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]pyrrolidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
SMILESCn1cc(F)c(N2CC(C)(c3cccc(Cl)c3F)c3c(cnc(N[C@@H]4CCN(C(=O)N5C[C@@H]6C[C@H]5CO6)C4)c3F)C2=O)n1
InChIInChI=1S/C29H29ClF3N7O3/c1-29(19-4-3-5-20(30)23(19)32)14-40(26-21(31)12-37(2)36-26)27(41)18-9-34-25(24(33)22(18)29)35-15-6-7-38(10-15)28(42)39-11-17-8-16(39)13-43-17/h3-5,9,12,15-17H,6-8,10-11,13-14H2,1-2H3,(H,34,35)/t15-,16+,17+,29?/m1/s1
InChIKeyKPABAVNXYBRHCP-GNOOVYOJSA-N
MW616.04 g/mol
LogP3.93
Rot. Bonds4

About 4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[(3R)-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]pyrrolidin-3-yl]amino]-3H-2,7-naphthyridin-1-one

4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[(3R)-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]pyrrolidin-3-yl]amino]-3H-2,7-naphthyridin-1-one (PubChem CID 171524284) has the molecular formula C29H29ClF3N7O3 and a molecular weight of 616.04 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[(3R)-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]pyrrolidin-3-yl]amino]-3H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[(3R)-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]pyrrolidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
PubChem CID171524284
Molecular FormulaC29H29ClF3N7O3
Molecular Weight616.04 g/mol
Exact Mass615.20
IUPAC Name4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[(3R)-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]pyrrolidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
SMILESCn1cc(F)c(N2CC(C)(c3cccc(Cl)c3F)c3c(cnc(N[C@@H]4CCN(C(=O)N5C[C@@H]6C[C@H]5CO6)C4)c3F)C2=O)n1
InChIInChI=1S/C29H29ClF3N7O3/c1-29(19-4-3-5-20(30)23(19)32)14-40(26-21(31)12-37(2)36-26)27(41)18-9-34-25(24(33)22(18)29)35-15-6-7-38(10-15)28(42)39-11-17-8-16(39)13-43-17/h3-5,9,12,15-17H,6-8,10-11,13-14H2,1-2H3,(H,34,35)/t15-,16+,17+,29?/m1/s1
InChIKeyKPABAVNXYBRHCP-GNOOVYOJSA-N
XLogP3.93
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.04
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[(3R)-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]pyrrolidin-3-yl]amino]-3H-2,7-naphthyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[(3R)-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]pyrrolidin-3-yl]amino]-3H-2,7-naphthyridin-1-one?
The IUPAC name of 4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[(3R)-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]pyrrolidin-3-yl]amino]-3H-2,7-naphthyridin-1-one (CID 171524284) is 4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[(3R)-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]pyrrolidin-3-yl]amino]-3H-2,7-naphthyridin-1-one.
What is the SMILES notation for 4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[(3R)-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]pyrrolidin-3-yl]amino]-3H-2,7-naphthyridin-1-one?
The canonical SMILES for 4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[(3R)-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]pyrrolidin-3-yl]amino]-3H-2,7-naphthyridin-1-one is Cn1cc(F)c(N2CC(C)(c3cccc(Cl)c3F)c3c(cnc(N[C@@H]4CCN(C(=O)N5C[C@@H]6C[C@H]5CO6)C4)c3F)C2=O)n1.
What is the InChIKey of 4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[(3R)-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]pyrrolidin-3-yl]amino]-3H-2,7-naphthyridin-1-one?
The InChIKey is KPABAVNXYBRHCP-GNOOVYOJSA-N. The full InChI is InChI=1S/C29H29ClF3N7O3/c1-29(19-4-3-5-20(30)23(19)32)14-40(26-21(31)12-37(2)36-26)27(41)18-9-34-25(24(33)22(18)29)35-15-6-7-38(10-15)28(42)39-11-17-8-16(39)13-43-17/h3-5,9,12,15-17H,6-8,10-11,13-14H2,1-2H3,(H,34,35)/t15-,16+,17+,29?/m1/s1.
What are the key properties of 4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[(3R)-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]pyrrolidin-3-yl]amino]-3H-2,7-naphthyridin-1-one?
4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[(3R)-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]pyrrolidin-3-yl]amino]-3H-2,7-naphthyridin-1-one has a molecular weight of 616.04 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-6-[[(3R)-1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]pyrrolidin-3-yl]amino]-3H-2,7-naphthyridin-1-one is sourced from PubChem (CID 171524284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).