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

About 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]-N-[1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-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-[1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide (PubChem CID 162570549) has the molecular formula C41H38ClF8N7O5S2 and a molecular weight of 960.37 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-[1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-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-[1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
PubChem CID	162570549
Molecular Formula	C41H38ClF8N7O5S2
Molecular Weight	960.37 g/mol
Exact Mass	959.19
IUPAC Name	2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]-N-[1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
SMILES	CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(=O)(=O)C4CC4)nn(CC(F)F)c23)c(C(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(C)(=O)=O
InChI	InChI=1S/C41H38ClF8N7O5S2/c1-40(2,63(3,59)60)11-10-22-4-7-24(25-8-9-28(42)33-36(25)57(18-30(45)46)55-39(33)56-64(61,62)23-5-6-23)35(53-22)29(14-19-12-20(43)15-21(44)13-19)54-31(58)17-52-37-32(34(51)38(47)48)26-16-27(26)41(37,49)50/h4,7-9,12-13,15,23,26-27,29-30,38H,5-6,14,16-18,51H2,1-3H3,(H,54,58)(H,55,56)/b34-32?,52-37-/t26-,27+,29?/m0/s1
InChIKey	LTVLDMFLOGKAPK-PTAOLSAGSA-N
XLogP	6.98
TPSA	178.50 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	14
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.37
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

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-[1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-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-[1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide (CID 162570549) is 2-[[(1R,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.1.0]hexanylidene]amino]-N-[1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-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-[1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-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-[1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide is CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(=O)(=O)C4CC4)nn(CC(F)F)c23)c(C(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(C)(=O)=O.

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-[1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?

The InChIKey is LTVLDMFLOGKAPK-PTAOLSAGSA-N. The full InChI is InChI=1S/C41H38ClF8N7O5S2/c1-40(2,63(3,59)60)11-10-22-4-7-24(25-8-9-28(42)33-36(25)57(18-30(45)46)55-39(33)56-64(61,62)23-5-6-23)35(53-22)29(14-19-12-20(43)15-21(44)13-19)54-31(58)17-52-37-32(34(51)38(47)48)26-16-27(26)41(37,49)50/h4,7-9,12-13,15,23,26-27,29-30,38H,5-6,14,16-18,51H2,1-3H3,(H,54,58)(H,55,56)/b34-32?,52-37-/t26-,27+,29?/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-[1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?

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-[1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide is sourced from PubChem (CID 162570549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).