6-[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]-2-methyl-1H-quinolin-4-one

C36H36FN7O3 — CID 166493354

IUPAC6-[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]-2-methyl-1H-quinolin-4-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc6[nH]c(C)cc(=O)c6c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C36H36FN7O3/c1-19-10-31(45)26-11-21(6-9-28(26)39-19)27-8-7-22-13-30(44(34(22)40-27)16-20-4-5-20)35-41-29-12-23(14-32(47-3)33(29)42(35)2)36(46)43-17-24(37)15-25(38)18-43/h6-14,20,24-25H,4-5,15-18,38H2,1-3H3,(H,39,45)/t24-,25-/m1/s1
InChIKeyHONUSIKNDKEKEI-JWQCQUIFSA-N
MW633.73 g/mol
LogP5.34
Rot. Bonds6

About 6-[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]-2-methyl-1H-quinolin-4-one

6-[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]-2-methyl-1H-quinolin-4-one (PubChem CID 166493354) has the molecular formula C36H36FN7O3 and a molecular weight of 633.73 g/mol. Its IUPAC name is 6-[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]-2-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name6-[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]-2-methyl-1H-quinolin-4-one
PubChem CID166493354
Molecular FormulaC36H36FN7O3
Molecular Weight633.73 g/mol
Exact Mass633.29
IUPAC Name6-[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]-2-methyl-1H-quinolin-4-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc6[nH]c(C)cc(=O)c6c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C36H36FN7O3/c1-19-10-31(45)26-11-21(6-9-28(26)39-19)27-8-7-22-13-30(44(34(22)40-27)16-20-4-5-20)35-41-29-12-23(14-32(47-3)33(29)42(35)2)36(46)43-17-24(37)15-25(38)18-43/h6-14,20,24-25H,4-5,15-18,38H2,1-3H3,(H,39,45)/t24-,25-/m1/s1
InChIKeyHONUSIKNDKEKEI-JWQCQUIFSA-N
XLogP5.34
TPSA124.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.73
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[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]-2-methyl-1H-quinolin-4-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]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-methyl-1H-quinolin-4-one?
The IUPAC name of 6-[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]-2-methyl-1H-quinolin-4-one (CID 166493354) is 6-[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]-2-methyl-1H-quinolin-4-one.
What is the SMILES notation for 6-[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]-2-methyl-1H-quinolin-4-one?
The canonical SMILES for 6-[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]-2-methyl-1H-quinolin-4-one is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc6[nH]c(C)cc(=O)c6c5)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of 6-[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]-2-methyl-1H-quinolin-4-one?
The InChIKey is HONUSIKNDKEKEI-JWQCQUIFSA-N. The full InChI is InChI=1S/C36H36FN7O3/c1-19-10-31(45)26-11-21(6-9-28(26)39-19)27-8-7-22-13-30(44(34(22)40-27)16-20-4-5-20)35-41-29-12-23(14-32(47-3)33(29)42(35)2)36(46)43-17-24(37)15-25(38)18-43/h6-14,20,24-25H,4-5,15-18,38H2,1-3H3,(H,39,45)/t24-,25-/m1/s1.
What are the key properties of 6-[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]-2-methyl-1H-quinolin-4-one?
6-[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]-2-methyl-1H-quinolin-4-one has a molecular weight of 633.73 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[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]-2-methyl-1H-quinolin-4-one is sourced from PubChem (CID 166493354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).