(3-aminopyrrolidin-1-yl)-[6-(4-bromo-2-methylanilino)-7-fluoro-3H-benzimidazol-5-yl]methanone

C19H19BrFN5O — CID 58890637

IUPAC(3-aminopyrrolidin-1-yl)-[6-(4-bromo-2-methylanilino)-7-fluoro-3H-benzimidazol-5-yl]methanone
SMILESCc1cc(Br)ccc1Nc1c(C(=O)N2CCC(N)C2)cc2[nH]cnc2c1F
InChIInChI=1S/C19H19BrFN5O/c1-10-6-11(20)2-3-14(10)25-17-13(19(27)26-5-4-12(22)8-26)7-15-18(16(17)21)24-9-23-15/h2-3,6-7,9,12,25H,4-5,8,22H2,1H3,(H,23,24)
InChIKeyKECRJTIVYVFVCQ-UHFFFAOYSA-N
MW432.30 g/mol
LogP3.69
Rot. Bonds3

About (3-aminopyrrolidin-1-yl)-[6-(4-bromo-2-methylanilino)-7-fluoro-3H-benzimidazol-5-yl]methanone

(3-aminopyrrolidin-1-yl)-[6-(4-bromo-2-methylanilino)-7-fluoro-3H-benzimidazol-5-yl]methanone (PubChem CID 58890637) has the molecular formula C19H19BrFN5O and a molecular weight of 432.30 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-[6-(4-bromo-2-methylanilino)-7-fluoro-3H-benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-[6-(4-bromo-2-methylanilino)-7-fluoro-3H-benzimidazol-5-yl]methanone
PubChem CID58890637
Molecular FormulaC19H19BrFN5O
Molecular Weight432.30 g/mol
Exact Mass431.08
IUPAC Name(3-aminopyrrolidin-1-yl)-[6-(4-bromo-2-methylanilino)-7-fluoro-3H-benzimidazol-5-yl]methanone
SMILESCc1cc(Br)ccc1Nc1c(C(=O)N2CCC(N)C2)cc2[nH]cnc2c1F
InChIInChI=1S/C19H19BrFN5O/c1-10-6-11(20)2-3-14(10)25-17-13(19(27)26-5-4-12(22)8-26)7-15-18(16(17)21)24-9-23-15/h2-3,6-7,9,12,25H,4-5,8,22H2,1H3,(H,23,24)
InChIKeyKECRJTIVYVFVCQ-UHFFFAOYSA-N
XLogP3.69
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-bromo-2-methylanilino)-N-cyclopropyl-7-fluoro-N-methoxy-3H-benzimidazole-5-carboxamide
CID 174480602
[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone
CID 81470129
(4-aminopiperidin-1-yl)-(6-fluoro-1H-benzimidazol-4-yl)methanone
CID 119372809
(3-aminopyrrolidin-1-yl)-(4-bromo-2-chlorophenyl)methanone
CID 62068423
[(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333170
(3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 82815863
[(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 103805029
[(3S)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 103816557
4-[(3S)-3-aminopyrrolidine-1-carbonyl]-6-bromo-1H-quinolin-2-one
CID 119934390
6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 87688562
2-(4-bromo-2-methylanilino)-N-cyclobutyloxy-3,4-difluorobenzamide;2-(4-bromo-2-methylanilino)-3,4-difluoro-N-propan-2-yloxybenzamide
CID 160739213
(6-fluoro-1H-benzimidazol-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119394746

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-[6-(4-bromo-2-methylanilino)-7-fluoro-3H-benzimidazol-5-yl]methanone?
The IUPAC name of (3-aminopyrrolidin-1-yl)-[6-(4-bromo-2-methylanilino)-7-fluoro-3H-benzimidazol-5-yl]methanone (CID 58890637) is (3-aminopyrrolidin-1-yl)-[6-(4-bromo-2-methylanilino)-7-fluoro-3H-benzimidazol-5-yl]methanone.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-[6-(4-bromo-2-methylanilino)-7-fluoro-3H-benzimidazol-5-yl]methanone?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-[6-(4-bromo-2-methylanilino)-7-fluoro-3H-benzimidazol-5-yl]methanone is Cc1cc(Br)ccc1Nc1c(C(=O)N2CCC(N)C2)cc2[nH]cnc2c1F.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-[6-(4-bromo-2-methylanilino)-7-fluoro-3H-benzimidazol-5-yl]methanone?
The InChIKey is KECRJTIVYVFVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN5O/c1-10-6-11(20)2-3-14(10)25-17-13(19(27)26-5-4-12(22)8-26)7-15-18(16(17)21)24-9-23-15/h2-3,6-7,9,12,25H,4-5,8,22H2,1H3,(H,23,24).
What are the key properties of (3-aminopyrrolidin-1-yl)-[6-(4-bromo-2-methylanilino)-7-fluoro-3H-benzimidazol-5-yl]methanone?
(3-aminopyrrolidin-1-yl)-[6-(4-bromo-2-methylanilino)-7-fluoro-3H-benzimidazol-5-yl]methanone has a molecular weight of 432.30 g/mol, XLogP of 3.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-[6-(4-bromo-2-methylanilino)-7-fluoro-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 58890637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).