1-(difluoromethyl)-N-[3-[(1S)-1-[(1-methylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]pyrazole-4-carboxamide

C19H18F2N8O — CID 175850106

About 1-(difluoromethyl)-N-[3-[(1S)-1-[(1-methylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]pyrazole-4-carboxamide

1-(difluoromethyl)-N-[3-[(1S)-1-[(1-methylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]pyrazole-4-carboxamide (PubChem CID 175850106) has the molecular formula C19H18F2N8O and a molecular weight of 412.40 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[3-[(1S)-1-[(1-methylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(difluoromethyl)-N-[3-[(1S)-1-[(1-methylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]pyrazole-4-carboxamide
• PubChem CID: 175850106
• Molecular Formula: C19H18F2N8O
• Molecular Weight: 412.40 g/mol
• Exact Mass: 412.16
• IUPAC Name: 1-(difluoromethyl)-N-[3-[(1S)-1-[(1-methylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]pyrazole-4-carboxamide
• SMILES: C[C@H](Nc1cnc2cnn(C)c2n1)c1cccc(NC(=O)c2cnn(C(F)F)c2)c1
• InChI: InChI=1S/C19H18F2N8O/c1-11(25-16-9-22-15-8-23-28(2)17(15)27-16)12-4-3-5-14(6-12)26-18(30)13-7-24-29(10-13)19(20)21/h3-11,19H,1-2H3,(H,25,27)(H,26,30)/t11-/m0/s1
• InChIKey: DXNIKJCCIMCZKC-NSHDSACASA-N
• XLogP: 3.38
• TPSA: 102.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.40
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[3-[(1S)-1-[(1-methylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]pyrazole-4-carboxamide?

The IUPAC name of 1-(difluoromethyl)-N-[3-[(1S)-1-[(1-methylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]pyrazole-4-carboxamide (CID 175850106) is 1-(difluoromethyl)-N-[3-[(1S)-1-[(1-methylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-(difluoromethyl)-N-[3-[(1S)-1-[(1-methylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-(difluoromethyl)-N-[3-[(1S)-1-[(1-methylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]pyrazole-4-carboxamide is C[C@H](Nc1cnc2cnn(C)c2n1)c1cccc(NC(=O)c2cnn(C(F)F)c2)c1.

What is the InChIKey of 1-(difluoromethyl)-N-[3-[(1S)-1-[(1-methylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]pyrazole-4-carboxamide?

The InChIKey is DXNIKJCCIMCZKC-NSHDSACASA-N. The full InChI is InChI=1S/C19H18F2N8O/c1-11(25-16-9-22-15-8-23-28(2)17(15)27-16)12-4-3-5-14(6-12)26-18(30)13-7-24-29(10-13)19(20)21/h3-11,19H,1-2H3,(H,25,27)(H,26,30)/t11-/m0/s1.

What are the key properties of 1-(difluoromethyl)-N-[3-[(1S)-1-[(1-methylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]pyrazole-4-carboxamide?

1-(difluoromethyl)-N-[3-[(1S)-1-[(1-methylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 412.40 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(difluoromethyl)-N-[3-[(1S)-1-[(1-methylpyrazolo[3,4-b]pyrazin-6-yl)amino]ethyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 175850106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).