6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

C29H23ClF3N7O4 — CID 175938718

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (PubChem CID 175938718) has the molecular formula C29H23ClF3N7O4 and a molecular weight of 626.00 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• PubChem CID: 175938718
• Molecular Formula: C29H23ClF3N7O4
• Molecular Weight: 626.00 g/mol
• Exact Mass: 625.15
• IUPAC Name: 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide
• SMILES: Cc1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C(=O)Nc1cnn([C@H](C)c2cnc(N3C[C@H]4C[C@H]4C3=O)c3c2OCO3)c1
• InChI: InChI=1S/C29H23ClF3N7O4/c1-12-23(38-20(8-34-12)21-16(26(32)33)3-4-19(30)22(21)31)28(41)37-15-6-36-40(10-15)13(2)18-7-35-27(25-24(18)43-11-44-25)39-9-14-5-17(14)29(39)42/h3-4,6-8,10,13-14,17,26H,5,9,11H2,1-2H3,(H,37,41)/t13-,14-,17-/m1/s1
• InChIKey: AEBJMLIAWHLLQF-CKEIUWERSA-N
• XLogP: 5.35
• TPSA: 124.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.00
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide (CID 175938718) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is Cc1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C(=O)Nc1cnn([C@H](C)c2cnc(N3C[C@H]4C[C@H]4C3=O)c3c2OCO3)c1.

What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

The InChIKey is AEBJMLIAWHLLQF-CKEIUWERSA-N. The full InChI is InChI=1S/C29H23ClF3N7O4/c1-12-23(38-20(8-34-12)21-16(26(32)33)3-4-19(30)22(21)31)28(41)37-15-6-36-40(10-15)13(2)18-7-35-27(25-24(18)43-11-44-25)39-9-14-5-17(14)29(39)42/h3-4,6-8,10,13-14,17,26H,5,9,11H2,1-2H3,(H,37,41)/t13-,14-,17-/m1/s1.

What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide?

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide has a molecular weight of 626.00 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-N-[1-[(1R)-1-[4-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-[1,3]dioxolo[4,5-c]pyridin-7-yl]ethyl]pyrazol-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 175938718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).