(1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C25H27F2N5O4 — CID 162682080

About (1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 162682080) has the molecular formula C25H27F2N5O4 and a molecular weight of 499.52 g/mol. Its IUPAC name is (1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 162682080
• Molecular Formula: C25H27F2N5O4
• Molecular Weight: 499.52 g/mol
• Exact Mass: 499.20
• IUPAC Name: (1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1(C)[C@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)c3cc4c(OC(F)F)cccc4[nH]3)C[C@H]21
• InChI: InChI=1S/C25H27F2N5O4/c1-25(2)15-11-32(23(35)17-9-14-16(31-17)4-3-5-18(14)36-24(26)27)20(19(15)25)22(34)30-13(10-28)8-12-6-7-29-21(12)33/h3-5,9,12-13,15,19-20,24,31H,6-8,11H2,1-2H3,(H,29,33)(H,30,34)/t12-,13-,15+,19+,20-/m0/s1
• InChIKey: YCSCOAGMDRJISW-OYTSCLNUSA-N
• XLogP: 2.40
• TPSA: 127.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.52
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 162682080) is (1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)[C@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)c3cc4c(OC(F)F)cccc4[nH]3)C[C@H]21.

What is the InChIKey of (1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is YCSCOAGMDRJISW-OYTSCLNUSA-N. The full InChI is InChI=1S/C25H27F2N5O4/c1-25(2)15-11-32(23(35)17-9-14-16(31-17)4-3-5-18(14)36-24(26)27)20(19(15)25)22(34)30-13(10-28)8-12-6-7-29-21(12)33/h3-5,9,12-13,15,19-20,24,31H,6-8,11H2,1-2H3,(H,29,33)(H,30,34)/t12-,13-,15+,19+,20-/m0/s1.

What are the key properties of (1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 499.52 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 162682080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).