N-[2-[7-[(3R,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide

C27H30F3N7O4S — CID 164555250

About N-[2-[7-[(3R,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide

N-[2-[7-[(3R,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide (PubChem CID 164555250) has the molecular formula C27H30F3N7O4S and a molecular weight of 605.64 g/mol. Its IUPAC name is N-[2-[7-[(3R,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[7-[(3R,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide
• PubChem CID: 164555250
• Molecular Formula: C27H30F3N7O4S
• Molecular Weight: 605.64 g/mol
• Exact Mass: 605.20
• IUPAC Name: N-[2-[7-[(3R,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide
• SMILES: COc1cc(C(=O)N2C[C@@H](N)[C@H](F)C2)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)c(C)n12
• InChI: InChI=1S/C27H30F3N7O4S/c1-14-24(32-22-9-17(10-23(41-2)36(14)22)26(38)34-12-18(28)19(31)13-34)20-8-16-6-7-21(37(27(29)30)42(3,39)40)33-25(16)35(20)11-15-4-5-15/h6-10,15,18-19,27H,4-5,11-13,31H2,1-3H3/t18-,19-/m1/s1
• InChIKey: CPJOEHPTMKYFEC-RTBURBONSA-N
• XLogP: 3.19
• TPSA: 128.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.64
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[(3R,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?

The IUPAC name of N-[2-[7-[(3R,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide (CID 164555250) is N-[2-[7-[(3R,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide.

What is the SMILES notation for N-[2-[7-[(3R,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?

The canonical SMILES for N-[2-[7-[(3R,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide is COc1cc(C(=O)N2C[C@@H](N)[C@H](F)C2)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)c(C)n12.

What is the InChIKey of N-[2-[7-[(3R,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?

The InChIKey is CPJOEHPTMKYFEC-RTBURBONSA-N. The full InChI is InChI=1S/C27H30F3N7O4S/c1-14-24(32-22-9-17(10-23(41-2)36(14)22)26(38)34-12-18(28)19(31)13-34)20-8-16-6-7-21(37(27(29)30)42(3,39)40)33-25(16)35(20)11-15-4-5-15/h6-10,15,18-19,27H,4-5,11-13,31H2,1-3H3/t18-,19-/m1/s1.

What are the key properties of N-[2-[7-[(3R,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?

N-[2-[7-[(3R,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide has a molecular weight of 605.64 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[7-[(3R,4R)-3-amino-4-fluoropyrrolidine-1-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide is sourced from PubChem (CID 164555250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).