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

C33H32FN7O2 — CID 166493522

IUPAC5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroindol-2-one
SMILESCn1c(-c2cc3ccc(-c4ccc5c(c4)CC(=O)N5)nc3n2CC2CC2)nc2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc21
InChIInChI=1S/C33H32FN7O2/c1-39-28-9-6-21(33(43)40-16-23(34)14-24(35)17-40)11-27(28)38-32(39)29-12-20-5-8-25(37-31(20)41(29)15-18-2-3-18)19-4-7-26-22(10-19)13-30(42)36-26/h4-12,18,23-24H,2-3,13-17,35H2,1H3,(H,36,42)/t23-,24-/m1/s1
InChIKeyNCYCXHVKGOHAKO-DNQXCXABSA-N
MW577.66 g/mol
LogP4.67
Rot. Bonds5

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

5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroindol-2-one (PubChem CID 166493522) has the molecular formula C33H32FN7O2 and a molecular weight of 577.66 g/mol. Its IUPAC name is 5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroindol-2-one
PubChem CID166493522
Molecular FormulaC33H32FN7O2
Molecular Weight577.66 g/mol
Exact Mass577.26
IUPAC Name5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroindol-2-one
SMILESCn1c(-c2cc3ccc(-c4ccc5c(c4)CC(=O)N5)nc3n2CC2CC2)nc2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc21
InChIInChI=1S/C33H32FN7O2/c1-39-28-9-6-21(33(43)40-16-23(34)14-24(35)17-40)11-27(28)38-32(39)29-12-20-5-8-25(37-31(20)41(29)15-18-2-3-18)19-4-7-26-22(10-19)13-30(42)36-26/h4-12,18,23-24H,2-3,13-17,35H2,1H3,(H,36,42)/t23-,24-/m1/s1
InChIKeyNCYCXHVKGOHAKO-DNQXCXABSA-N
XLogP4.67
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 ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroindol-2-one (CID 166493522) is 5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroindol-2-one is Cn1c(-c2cc3ccc(-c4ccc5c(c4)CC(=O)N5)nc3n2CC2CC2)nc2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc21.
What is the InChIKey of 5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroindol-2-one?
The InChIKey is NCYCXHVKGOHAKO-DNQXCXABSA-N. The full InChI is InChI=1S/C33H32FN7O2/c1-39-28-9-6-21(33(43)40-16-23(34)14-24(35)17-40)11-27(28)38-32(39)29-12-20-5-8-25(37-31(20)41(29)15-18-2-3-18)19-4-7-26-22(10-19)13-30(42)36-26/h4-12,18,23-24H,2-3,13-17,35H2,1H3,(H,36,42)/t23-,24-/m1/s1.
What are the key properties of 5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroindol-2-one?
5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroindol-2-one has a molecular weight of 577.66 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 166493522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).