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]-2,7-diazaspiro[3.5]nonan-3-one

C33H39FN8O3 — CID 166493266

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]-2,7-diazaspiro[3.5]nonan-3-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(N5CCC6(CC5)CNC6=O)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H39FN8O3/c1-39-28-24(11-21(13-26(28)45-2)31(43)41-16-22(34)14-23(35)17-41)37-30(39)25-12-20-5-6-27(38-29(20)42(25)15-19-3-4-19)40-9-7-33(8-10-40)18-36-32(33)44/h5-6,11-13,19,22-23H,3-4,7-10,14-18,35H2,1-2H3,(H,36,44)/t22-,23-/m1/s1
InChIKeyYLYDYTKVPINYDN-DHIUTWEWSA-N
MW614.73 g/mol
LogP3.24
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]-2,7-diazaspiro[3.5]nonan-3-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]-2,7-diazaspiro[3.5]nonan-3-one (PubChem CID 166493266) has the molecular formula C33H39FN8O3 and a molecular weight of 614.73 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]-2,7-diazaspiro[3.5]nonan-3-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]-2,7-diazaspiro[3.5]nonan-3-one
PubChem CID166493266
Molecular FormulaC33H39FN8O3
Molecular Weight614.73 g/mol
Exact Mass614.31
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]-2,7-diazaspiro[3.5]nonan-3-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(N5CCC6(CC5)CNC6=O)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C33H39FN8O3/c1-39-28-24(11-21(13-26(28)45-2)31(43)41-16-22(34)14-23(35)17-41)37-30(39)25-12-20-5-6-27(38-29(20)42(25)15-19-3-4-19)40-9-7-33(8-10-40)18-36-32(33)44/h5-6,11-13,19,22-23H,3-4,7-10,14-18,35H2,1-2H3,(H,36,44)/t22-,23-/m1/s1
InChIKeyYLYDYTKVPINYDN-DHIUTWEWSA-N
XLogP3.24
TPSA123.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.73
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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]-2,7-diazaspiro[3.5]nonan-3-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]-2,7-diazaspiro[3.5]nonan-3-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]-2,7-diazaspiro[3.5]nonan-3-one (CID 166493266) 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]-2,7-diazaspiro[3.5]nonan-3-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]-2,7-diazaspiro[3.5]nonan-3-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]-2,7-diazaspiro[3.5]nonan-3-one is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(N5CCC6(CC5)CNC6=O)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]-2,7-diazaspiro[3.5]nonan-3-one?
The InChIKey is YLYDYTKVPINYDN-DHIUTWEWSA-N. The full InChI is InChI=1S/C33H39FN8O3/c1-39-28-24(11-21(13-26(28)45-2)31(43)41-16-22(34)14-23(35)17-41)37-30(39)25-12-20-5-6-27(38-29(20)42(25)15-19-3-4-19)40-9-7-33(8-10-40)18-36-32(33)44/h5-6,11-13,19,22-23H,3-4,7-10,14-18,35H2,1-2H3,(H,36,44)/t22-,23-/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]-2,7-diazaspiro[3.5]nonan-3-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]-2,7-diazaspiro[3.5]nonan-3-one has a molecular weight of 614.73 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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]-2,7-diazaspiro[3.5]nonan-3-one is sourced from PubChem (CID 166493266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).