N-[1-(3-fluoro-4-methoxyphenyl)-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide

C26H29FN4O3 — CID 142348579

IUPACN-[1-(3-fluoro-4-methoxyphenyl)-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(C(CC(C)=O)NC(=O)c2cc(CCc3ccc4c(n3)NCCC4)c[nH]2)cc1F
InChIInChI=1S/C26H29FN4O3/c1-16(32)12-22(19-7-10-24(34-2)21(27)14-19)31-26(33)23-13-17(15-29-23)5-8-20-9-6-18-4-3-11-28-25(18)30-20/h6-7,9-10,13-15,22,29H,3-5,8,11-12H2,1-2H3,(H,28,30)(H,31,33)
InChIKeyHXWUPYFTYXSUFL-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.15
Rot. Bonds9

About N-[1-(3-fluoro-4-methoxyphenyl)-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide

N-[1-(3-fluoro-4-methoxyphenyl)-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 142348579) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methoxyphenyl)-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methoxyphenyl)-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID142348579
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC NameN-[1-(3-fluoro-4-methoxyphenyl)-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(C(CC(C)=O)NC(=O)c2cc(CCc3ccc4c(n3)NCCC4)c[nH]2)cc1F
InChIInChI=1S/C26H29FN4O3/c1-16(32)12-22(19-7-10-24(34-2)21(27)14-19)31-26(33)23-13-17(15-29-23)5-8-20-9-6-18-4-3-11-28-25(18)30-20/h6-7,9-10,13-15,22,29H,3-5,8,11-12H2,1-2H3,(H,28,30)(H,31,33)
InChIKeyHXWUPYFTYXSUFL-UHFFFAOYSA-N
XLogP4.15
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide (CID 142348579) is N-[1-(3-fluoro-4-methoxyphenyl)-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-(3-fluoro-4-methoxyphenyl)-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[1-(3-fluoro-4-methoxyphenyl)-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide is COc1ccc(C(CC(C)=O)NC(=O)c2cc(CCc3ccc4c(n3)NCCC4)c[nH]2)cc1F.
What is the InChIKey of N-[1-(3-fluoro-4-methoxyphenyl)-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is HXWUPYFTYXSUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-16(32)12-22(19-7-10-24(34-2)21(27)14-19)31-26(33)23-13-17(15-29-23)5-8-20-9-6-18-4-3-11-28-25(18)30-20/h6-7,9-10,13-15,22,29H,3-5,8,11-12H2,1-2H3,(H,28,30)(H,31,33).
What are the key properties of N-[1-(3-fluoro-4-methoxyphenyl)-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide?
N-[1-(3-fluoro-4-methoxyphenyl)-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 464.54 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methoxyphenyl)-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 142348579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).