6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one

C33H32FN7O2 — CID 166493873

IUPAC6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one
SMILESCn1c(-c2cc3ccc(-c4ccc5c(c4)C(=O)NC5)nc3n2CC2CC2)nc2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc21
InChIInChI=1S/C33H32FN7O2/c1-39-28-9-7-21(33(43)40-16-23(34)13-24(35)17-40)11-27(28)38-31(39)29-12-20-6-8-26(37-30(20)41(29)15-18-2-3-18)19-4-5-22-14-36-32(42)25(22)10-19/h4-12,18,23-24H,2-3,13-17,35H2,1H3,(H,36,42)/t23-,24-/m1/s1
InChIKeyFQVNUFOLWFHBAH-DNQXCXABSA-N
MW577.66 g/mol
LogP4.42
Rot. Bonds5

About 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one

6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one (PubChem CID 166493873) has the molecular formula C33H32FN7O2 and a molecular weight of 577.66 g/mol. Its IUPAC name is 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one
PubChem CID166493873
Molecular FormulaC33H32FN7O2
Molecular Weight577.66 g/mol
Exact Mass577.26
IUPAC Name6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one
SMILESCn1c(-c2cc3ccc(-c4ccc5c(c4)C(=O)NC5)nc3n2CC2CC2)nc2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc21
InChIInChI=1S/C33H32FN7O2/c1-39-28-9-7-21(33(43)40-16-23(34)13-24(35)17-40)11-27(28)38-31(39)29-12-20-6-8-26(37-30(20)41(29)15-18-2-3-18)19-4-5-22-14-36-32(42)25(22)10-19/h4-12,18,23-24H,2-3,13-17,35H2,1H3,(H,36,42)/t23-,24-/m1/s1
InChIKeyFQVNUFOLWFHBAH-DNQXCXABSA-N
XLogP4.42
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.66
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one (CID 166493873) is 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one is Cn1c(-c2cc3ccc(-c4ccc5c(c4)C(=O)NC5)nc3n2CC2CC2)nc2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc21.
What is the InChIKey of 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is FQVNUFOLWFHBAH-DNQXCXABSA-N. The full InChI is InChI=1S/C33H32FN7O2/c1-39-28-9-7-21(33(43)40-16-23(34)13-24(35)17-40)11-27(28)38-31(39)29-12-20-6-8-26(37-30(20)41(29)15-18-2-3-18)19-4-5-22-14-36-32(42)25(22)10-19/h4-12,18,23-24H,2-3,13-17,35H2,1H3,(H,36,42)/t23-,24-/m1/s1.
What are the key properties of 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one?
6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 577.66 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 166493873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).