2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide

C44H46ClF8N7O5S2 — CID 174090110

About 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide

2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide (PubChem CID 174090110) has the molecular formula C44H46ClF8N7O5S2 and a molecular weight of 1004.47 g/mol. Its IUPAC name is 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
• PubChem CID: 174090110
• Molecular Formula: C44H46ClF8N7O5S2
• Molecular Weight: 1004.47 g/mol
• Exact Mass: 1003.26
• IUPAC Name: 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
• SMILES: CC(C)(CCc1ccc(-c2ccc(Cl)c3c(NS(=O)(=O)CC4CC4)nn(CC(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)C/N=C2\C(=C(N)C(F)F)[C@H]3C[C@H]3C2(F)F)n1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C44H46ClF8N7O5S2/c1-43(2,67(64,65)26-6-7-26)12-11-25-5-8-27(28-9-10-31(45)36-39(28)60(19-33(48)49)58-42(36)59-66(62,63)20-21-3-4-21)38(56-25)32(15-22-13-23(46)16-24(47)14-22)57-34(61)18-55-40-35(37(54)41(50)51)29-17-30(29)44(40,52)53/h5,8-10,13-14,16,21,26,29-30,32-33,41H,3-4,6-7,11-12,15,17-20,54H2,1-2H3,(H,57,61)(H,58,59)/b37-35?,55-40+/t29-,30+,32-/m0/s1
• InChIKey: XMWCZROQAPHJOY-OZSXTBJKSA-N
• XLogP: 8.34
• TPSA: 178.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.47
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?

The IUPAC name of 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide (CID 174090110) is 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide.

What is the SMILES notation for 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?

The canonical SMILES for 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide is CC(C)(CCc1ccc(-c2ccc(Cl)c3c(NS(=O)(=O)CC4CC4)nn(CC(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)C/N=C2\C(=C(N)C(F)F)[C@H]3C[C@H]3C2(F)F)n1)S(=O)(=O)C1CC1.

What is the InChIKey of 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?

The InChIKey is XMWCZROQAPHJOY-OZSXTBJKSA-N. The full InChI is InChI=1S/C44H46ClF8N7O5S2/c1-43(2,67(64,65)26-6-7-26)12-11-25-5-8-27(28-9-10-31(45)36-39(28)60(19-33(48)49)58-42(36)59-66(62,63)20-21-3-4-21)38(56-25)32(15-22-13-23(46)16-24(47)14-22)57-34(61)18-55-40-35(37(54)41(50)51)29-17-30(29)44(40,52)53/h5,8-10,13-14,16,21,26,29-30,32-33,41H,3-4,6-7,11-12,15,17-20,54H2,1-2H3,(H,57,61)(H,58,59)/b37-35?,55-40+/t29-,30+,32-/m0/s1.

What are the key properties of 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?

2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide has a molecular weight of 1004.47 g/mol, XLogP of 8.34, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]-N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide is sourced from PubChem (CID 174090110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).