1-[1-(3-chlorobenzoyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide

C25H21ClFN3O2 — CID 142580202

IUPAC1-[1-(3-chlorobenzoyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide
SMILESO=C(c1cccc(Cl)c1)N1CCc2nc(C3(C(=O)Nc4ccc(F)cc4)CCC3)ccc21
InChIInChI=1S/C25H21ClFN3O2/c26-17-4-1-3-16(15-17)23(31)30-14-11-20-21(30)9-10-22(29-20)25(12-2-13-25)24(32)28-19-7-5-18(27)6-8-19/h1,3-10,15H,2,11-14H2,(H,28,32)
InChIKeyZAYGWGKRPKRVAE-UHFFFAOYSA-N
MW449.91 g/mol
LogP5.14
Rot. Bonds4

About 1-[1-(3-chlorobenzoyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide

1-[1-(3-chlorobenzoyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide (PubChem CID 142580202) has the molecular formula C25H21ClFN3O2 and a molecular weight of 449.91 g/mol. Its IUPAC name is 1-[1-(3-chlorobenzoyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[1-(3-chlorobenzoyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide
PubChem CID142580202
Molecular FormulaC25H21ClFN3O2
Molecular Weight449.91 g/mol
Exact Mass449.13
IUPAC Name1-[1-(3-chlorobenzoyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide
SMILESO=C(c1cccc(Cl)c1)N1CCc2nc(C3(C(=O)Nc4ccc(F)cc4)CCC3)ccc21
InChIInChI=1S/C25H21ClFN3O2/c26-17-4-1-3-16(15-17)23(31)30-14-11-20-21(30)9-10-22(29-20)25(12-2-13-25)24(32)28-19-7-5-18(27)6-8-19/h1,3-10,15H,2,11-14H2,(H,28,32)
InChIKeyZAYGWGKRPKRVAE-UHFFFAOYSA-N
XLogP5.14
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.91
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[4-[1-[(6-chloro-3-pyridinyl)carbamoyl]cyclobutyl]phenyl]benzamide
CID 138543849
(5-chloro-1H-indol-2-yl)[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 4897400
N-[(1R)-1-[5-(3-chlorobenzoyl)-7,8-dihydro-6H-1,5-naphthyridin-2-yl]ethyl]-4-fluorobenzamide
CID 162648601
Cyclopropyl 5-[1-[(4-chlorobenzoyl)amino]cyclobutyl]-2,3-dihydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 164623838
(2-(2-chloro-6-fluorobenzyl)-1-phenyl-1H-indol-3-yl)(piperazin-1-yl)methanone
CID 44158647
N-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-1,2-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45278720
N-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-1-ethyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45278722
N-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-2-methyl-5-phenyl-1-propyl-1H-pyrrole-3-carboxamide
CID 45278725
N-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-1-(4-fluorophenyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45278884
N-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45279044
N-(3-(4-(3-chlorophenyl)piperazin-1-yl)propyl)-1-isobutyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 45279046
1-[1-(cyclopropanecarbonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide
CID 142580325

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorobenzoyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-[1-(3-chlorobenzoyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide (CID 142580202) is 1-[1-(3-chlorobenzoyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[1-(3-chlorobenzoyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-[1-(3-chlorobenzoyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide is O=C(c1cccc(Cl)c1)N1CCc2nc(C3(C(=O)Nc4ccc(F)cc4)CCC3)ccc21.
What is the InChIKey of 1-[1-(3-chlorobenzoyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide?
The InChIKey is ZAYGWGKRPKRVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O2/c26-17-4-1-3-16(15-17)23(31)30-14-11-20-21(30)9-10-22(29-20)25(12-2-13-25)24(32)28-19-7-5-18(27)6-8-19/h1,3-10,15H,2,11-14H2,(H,28,32).
What are the key properties of 1-[1-(3-chlorobenzoyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide?
1-[1-(3-chlorobenzoyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide has a molecular weight of 449.91 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorobenzoyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 142580202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).