1-(3-chloro-4-fluorophenyl)-N-[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide

C29H19ClFN5O3 — CID 141481778

IUPAC1-(3-chloro-4-fluorophenyl)-N-[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCn1ccc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(F)c(Cl)c5)c4=O)cc3)ccnc21
InChIInChI=1S/C29H19ClFN5O3/c1-35-14-11-21-25(10-13-33-27(21)35)39-20-7-4-18(5-8-20)34-28(37)22-15-17-3-2-12-32-26(17)36(29(22)38)19-6-9-24(31)23(30)16-19/h2-16H,1H3,(H,34,37)
InChIKeyDQQVYTMOPDGVEX-UHFFFAOYSA-N
MW539.95 g/mol
LogP6.11
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-N-[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide

1-(3-chloro-4-fluorophenyl)-N-[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 141481778) has the molecular formula C29H19ClFN5O3 and a molecular weight of 539.95 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID141481778
Molecular FormulaC29H19ClFN5O3
Molecular Weight539.95 g/mol
Exact Mass539.12
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCn1ccc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(F)c(Cl)c5)c4=O)cc3)ccnc21
InChIInChI=1S/C29H19ClFN5O3/c1-35-14-11-21-25(10-13-33-27(21)35)39-20-7-4-18(5-8-20)34-28(37)22-15-17-3-2-12-32-26(17)36(29(22)38)19-6-9-24(31)23(30)16-19/h2-16H,1H3,(H,34,37)
InChIKeyDQQVYTMOPDGVEX-UHFFFAOYSA-N
XLogP6.11
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.95
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide (CID 141481778) is 1-(3-chloro-4-fluorophenyl)-N-[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide is Cn1ccc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(F)c(Cl)c5)c4=O)cc3)ccnc21.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is DQQVYTMOPDGVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClFN5O3/c1-35-14-11-21-25(10-13-33-27(21)35)39-20-7-4-18(5-8-20)34-28(37)22-15-17-3-2-12-32-26(17)36(29(22)38)19-6-9-24(31)23(30)16-19/h2-16H,1H3,(H,34,37).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
1-(3-chloro-4-fluorophenyl)-N-[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 539.95 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-[4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 141481778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).