N-[(3,3-difluorocyclobutyl)methyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide

C24H18F5N5O2 — CID 162358877

About N-[(3,3-difluorocyclobutyl)methyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide

N-[(3,3-difluorocyclobutyl)methyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide (PubChem CID 162358877) has the molecular formula C24H18F5N5O2 and a molecular weight of 503.43 g/mol. Its IUPAC name is N-[(3,3-difluorocyclobutyl)methyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(3,3-difluorocyclobutyl)methyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide
• PubChem CID: 162358877
• Molecular Formula: C24H18F5N5O2
• Molecular Weight: 503.43 g/mol
• Exact Mass: 503.14
• IUPAC Name: N-[(3,3-difluorocyclobutyl)methyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide
• SMILES: O=C(NCC1CC(F)(F)C1)c1cnc2c(-c3cccc(OC(F)F)c3)cn(-c3ncc(F)cn3)c2c1
• InChI: InChI=1S/C24H18F5N5O2/c25-16-10-32-23(33-11-16)34-12-18(14-2-1-3-17(4-14)36-22(26)27)20-19(34)5-15(9-30-20)21(35)31-8-13-6-24(28,29)7-13/h1-5,9-13,22H,6-8H2,(H,31,35)
• InChIKey: AMAKESMYSRHBRM-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluorocyclobutyl)methyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?

The IUPAC name of N-[(3,3-difluorocyclobutyl)methyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide (CID 162358877) is N-[(3,3-difluorocyclobutyl)methyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide.

What is the SMILES notation for N-[(3,3-difluorocyclobutyl)methyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?

The canonical SMILES for N-[(3,3-difluorocyclobutyl)methyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide is O=C(NCC1CC(F)(F)C1)c1cnc2c(-c3cccc(OC(F)F)c3)cn(-c3ncc(F)cn3)c2c1.

What is the InChIKey of N-[(3,3-difluorocyclobutyl)methyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?

The InChIKey is AMAKESMYSRHBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N5O2/c25-16-10-32-23(33-11-16)34-12-18(14-2-1-3-17(4-14)36-22(26)27)20-19(34)5-15(9-30-20)21(35)31-8-13-6-24(28,29)7-13/h1-5,9-13,22H,6-8H2,(H,31,35).

What are the key properties of N-[(3,3-difluorocyclobutyl)methyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide?

N-[(3,3-difluorocyclobutyl)methyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide has a molecular weight of 503.43 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,3-difluorocyclobutyl)methyl]-3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 162358877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).