N-[4-[4-amino-7-[1-[1-(aminomethyl)cyclopropyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide

C29H29F3N8O3S — CID 168945167

About N-[4-[4-amino-7-[1-[1-(aminomethyl)cyclopropyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide

N-[4-[4-amino-7-[1-[1-(aminomethyl)cyclopropyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 168945167) has the molecular formula C29H29F3N8O3S and a molecular weight of 626.67 g/mol. Its IUPAC name is N-[4-[4-amino-7-[1-[1-(aminomethyl)cyclopropyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[1-[1-(aminomethyl)cyclopropyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
• PubChem CID: 168945167
• Molecular Formula: C29H29F3N8O3S
• Molecular Weight: 626.67 g/mol
• Exact Mass: 626.20
• IUPAC Name: N-[4-[4-amino-7-[1-[1-(aminomethyl)cyclopropyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
• SMILES: C[C@H](Oc1cc(-c2nn(C)c3c(-c4cnn(C5(CN)CC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C29H29F3N8O3S/c1-16(17-3-6-20(30)7-4-17)43-23-11-18(5-8-22(23)38-44(41,42)28(31)32)25-24-26(39(2)37-25)21(13-35-27(24)34)19-12-36-40(14-19)29(15-33)9-10-29/h3-8,11-14,16,28,38H,9-10,15,33H2,1-2H3,(H2,34,35)/t16-/m0/s1
• InChIKey: MUSSJPGKVGYARP-INIZCTEOSA-N
• XLogP: 4.77
• TPSA: 155.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.67
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[1-[1-(aminomethyl)cyclopropyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?

The IUPAC name of N-[4-[4-amino-7-[1-[1-(aminomethyl)cyclopropyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 168945167) is N-[4-[4-amino-7-[1-[1-(aminomethyl)cyclopropyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide.

What is the SMILES notation for N-[4-[4-amino-7-[1-[1-(aminomethyl)cyclopropyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?

The canonical SMILES for N-[4-[4-amino-7-[1-[1-(aminomethyl)cyclopropyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is C[C@H](Oc1cc(-c2nn(C)c3c(-c4cnn(C5(CN)CC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1.

What is the InChIKey of N-[4-[4-amino-7-[1-[1-(aminomethyl)cyclopropyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?

The InChIKey is MUSSJPGKVGYARP-INIZCTEOSA-N. The full InChI is InChI=1S/C29H29F3N8O3S/c1-16(17-3-6-20(30)7-4-17)43-23-11-18(5-8-22(23)38-44(41,42)28(31)32)25-24-26(39(2)37-25)21(13-35-27(24)34)19-12-36-40(14-19)29(15-33)9-10-29/h3-8,11-14,16,28,38H,9-10,15,33H2,1-2H3,(H2,34,35)/t16-/m0/s1.

What are the key properties of N-[4-[4-amino-7-[1-[1-(aminomethyl)cyclopropyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?

N-[4-[4-amino-7-[1-[1-(aminomethyl)cyclopropyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 626.67 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[1-[1-(aminomethyl)cyclopropyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 168945167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).