7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinolin-4-one

C35H34FN7O3 — CID 166493373

IUPAC7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinolin-4-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc6c(=O)cc[nH]c6c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H34FN7O3/c1-41-32-28(12-22(14-31(32)46-2)35(45)42-17-23(36)15-24(37)18-42)40-34(41)29-13-21-6-8-26(39-33(21)43(29)16-19-3-4-19)20-5-7-25-27(11-20)38-10-9-30(25)44/h5-14,19,23-24H,3-4,15-18,37H2,1-2H3,(H,38,44)/t23-,24-/m1/s1
InChIKeyOIIAEMOYRNVUOH-DNQXCXABSA-N
MW619.70 g/mol
LogP5.03
Rot. Bonds6

About 7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinolin-4-one

7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinolin-4-one (PubChem CID 166493373) has the molecular formula C35H34FN7O3 and a molecular weight of 619.70 g/mol. Its IUPAC name is 7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinolin-4-one.

Molecular Properties

Compound Name7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinolin-4-one
PubChem CID166493373
Molecular FormulaC35H34FN7O3
Molecular Weight619.70 g/mol
Exact Mass619.27
IUPAC Name7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinolin-4-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc6c(=O)cc[nH]c6c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H34FN7O3/c1-41-32-28(12-22(14-31(32)46-2)35(45)42-17-23(36)15-24(37)18-42)40-34(41)29-13-21-6-8-26(39-33(21)43(29)16-19-3-4-19)20-5-7-25-27(11-20)38-10-9-30(25)44/h5-14,19,23-24H,3-4,15-18,37H2,1-2H3,(H,38,44)/t23-,24-/m1/s1
InChIKeyOIIAEMOYRNVUOH-DNQXCXABSA-N
XLogP5.03
TPSA124.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.70
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinolin-4-one?
The IUPAC name of 7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinolin-4-one (CID 166493373) is 7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinolin-4-one.
What is the SMILES notation for 7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinolin-4-one?
The canonical SMILES for 7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinolin-4-one is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc6c(=O)cc[nH]c6c5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of 7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinolin-4-one?
The InChIKey is OIIAEMOYRNVUOH-DNQXCXABSA-N. The full InChI is InChI=1S/C35H34FN7O3/c1-41-32-28(12-22(14-31(32)46-2)35(45)42-17-23(36)15-24(37)18-42)40-34(41)29-13-21-6-8-26(39-33(21)43(29)16-19-3-4-19)20-5-7-25-27(11-20)38-10-9-30(25)44/h5-14,19,23-24H,3-4,15-18,37H2,1-2H3,(H,38,44)/t23-,24-/m1/s1.
What are the key properties of 7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinolin-4-one?
7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinolin-4-one has a molecular weight of 619.70 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinolin-4-one is sourced from PubChem (CID 166493373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).