3-[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]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C33H33FN8O3 — CID 166493397

IUPAC3-[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]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cnc6c(c5)C(=O)NC6)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H33FN8O3/c1-40-29-25(8-19(10-28(29)45-2)33(44)41-15-21(34)11-22(35)16-41)39-31(40)27-9-18-5-6-24(38-30(18)42(27)14-17-3-4-17)20-7-23-26(36-12-20)13-37-32(23)43/h5-10,12,17,21-22H,3-4,11,13-16,35H2,1-2H3,(H,37,43)/t21-,22-/m1/s1
InChIKeyCNYWCYYUBFHOEY-FGZHOGPDSA-N
MW608.68 g/mol
LogP3.83
Rot. Bonds6

About 3-[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]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

3-[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]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 166493397) has the molecular formula C33H33FN8O3 and a molecular weight of 608.68 g/mol. Its IUPAC name is 3-[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]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-[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]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
PubChem CID166493397
Molecular FormulaC33H33FN8O3
Molecular Weight608.68 g/mol
Exact Mass608.27
IUPAC Name3-[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]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cnc6c(c5)C(=O)NC6)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H33FN8O3/c1-40-29-25(8-19(10-28(29)45-2)33(44)41-15-21(34)11-22(35)16-41)39-31(40)27-9-18-5-6-24(38-30(18)42(27)14-17-3-4-17)20-7-23-26(36-12-20)13-37-32(23)43/h5-10,12,17,21-22H,3-4,11,13-16,35H2,1-2H3,(H,37,43)/t21-,22-/m1/s1
InChIKeyCNYWCYYUBFHOEY-FGZHOGPDSA-N
XLogP3.83
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.68
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[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]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-[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]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 166493397) is 3-[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]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-[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]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-[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]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cnc6c(c5)C(=O)NC6)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of 3-[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]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is CNYWCYYUBFHOEY-FGZHOGPDSA-N. The full InChI is InChI=1S/C33H33FN8O3/c1-40-29-25(8-19(10-28(29)45-2)33(44)41-15-21(34)11-22(35)16-41)39-31(40)27-9-18-5-6-24(38-30(18)42(27)14-17-3-4-17)20-7-23-26(36-12-20)13-37-32(23)43/h5-10,12,17,21-22H,3-4,11,13-16,35H2,1-2H3,(H,37,43)/t21-,22-/m1/s1.
What are the key properties of 3-[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]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?
3-[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]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 608.68 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 166493397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).