5-[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]pyrimidine-2-carboxamide

C31H32FN9O3 — CID 166493861

About 5-[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]pyrimidine-2-carboxamide

5-[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]pyrimidine-2-carboxamide (PubChem CID 166493861) has the molecular formula C31H32FN9O3 and a molecular weight of 597.66 g/mol. Its IUPAC name is 5-[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]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[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]pyrimidine-2-carboxamide
• PubChem CID: 166493861
• Molecular Formula: C31H32FN9O3
• Molecular Weight: 597.66 g/mol
• Exact Mass: 597.26
• IUPAC Name: 5-[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]pyrimidine-2-carboxamide
• SMILES: COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cnc(C(N)=O)nc5)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C31H32FN9O3/c1-39-26-23(7-18(9-25(26)44-2)31(43)40-14-20(32)10-21(33)15-40)38-30(39)24-8-17-5-6-22(19-11-35-28(27(34)42)36-12-19)37-29(17)41(24)13-16-3-4-16/h5-9,11-12,16,20-21H,3-4,10,13-15,33H2,1-2H3,(H2,34,42)/t20-,21-/m1/s1
• InChIKey: ISUZVHWUZVRXCX-NHCUHLMSSA-N
• XLogP: 3.08
• TPSA: 160.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.66
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[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]pyrimidine-2-carboxamide?

The IUPAC name of 5-[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]pyrimidine-2-carboxamide (CID 166493861) is 5-[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]pyrimidine-2-carboxamide.

What is the SMILES notation for 5-[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]pyrimidine-2-carboxamide?

The canonical SMILES for 5-[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]pyrimidine-2-carboxamide is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cnc(C(N)=O)nc5)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 5-[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]pyrimidine-2-carboxamide?

The InChIKey is ISUZVHWUZVRXCX-NHCUHLMSSA-N. The full InChI is InChI=1S/C31H32FN9O3/c1-39-26-23(7-18(9-25(26)44-2)31(43)40-14-20(32)10-21(33)15-40)38-30(39)24-8-17-5-6-22(19-11-35-28(27(34)42)36-12-19)37-29(17)41(24)13-16-3-4-16/h5-9,11-12,16,20-21H,3-4,10,13-15,33H2,1-2H3,(H2,34,42)/t20-,21-/m1/s1.

What are the key properties of 5-[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]pyrimidine-2-carboxamide?

5-[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]pyrimidine-2-carboxamide has a molecular weight of 597.66 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[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]pyrimidine-2-carboxamide is sourced from PubChem (CID 166493861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).