N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide

C44H40ClF10N7O5S2 — CID 139429926

IUPACN-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
SMILESCC1(S(=O)(=O)Nc2nn(CC(F)F)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)CCC5(F)F)ccc(Cl)c23)CC1
InChIInChI=1S/C44H40ClF10N7O5S2/c1-41(2,68(64,65)26-5-6-26)11-10-25-4-7-27(28-8-9-29(45)33-37(28)61(20-31(48)49)59-40(33)60-69(66,67)42(3)12-13-42)35(56-25)30(18-22-16-23(46)19-24(47)17-22)57-32(63)21-62-38-34(36(58-62)39(50)51)43(52,53)14-15-44(38,54)55/h4,7-9,16-17,19,26,30-31,39H,5-6,12-15,18,20-21H2,1-3H3,(H,57,63)(H,59,60)/t30-/m0/s1
InChIKeyZKDQQWBSEJLVFL-PMERELPUSA-N
MW1036.41 g/mol
LogP9.51
Rot. Bonds15

About N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide

N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (PubChem CID 139429926) has the molecular formula C44H40ClF10N7O5S2 and a molecular weight of 1036.41 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
PubChem CID139429926
Molecular FormulaC44H40ClF10N7O5S2
Molecular Weight1036.41 g/mol
Exact Mass1035.21
IUPAC NameN-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
SMILESCC1(S(=O)(=O)Nc2nn(CC(F)F)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)CCC5(F)F)ccc(Cl)c23)CC1
InChIInChI=1S/C44H40ClF10N7O5S2/c1-41(2,68(64,65)26-5-6-26)11-10-25-4-7-27(28-8-9-29(45)33-37(28)61(20-31(48)49)59-40(33)60-69(66,67)42(3)12-13-42)35(56-25)30(18-22-16-23(46)19-24(47)17-22)57-32(63)21-62-38-34(36(58-62)39(50)51)43(52,53)14-15-44(38,54)55/h4,7-9,16-17,19,26,30-31,39H,5-6,12-15,18,20-21H2,1-3H3,(H,57,63)(H,59,60)/t30-/m0/s1
InChIKeyZKDQQWBSEJLVFL-PMERELPUSA-N
XLogP9.51
TPSA157.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.41
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (CID 139429926) is N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is CC1(S(=O)(=O)Nc2nn(CC(F)F)c3c(-c4ccc(C#CC(C)(C)S(=O)(=O)C5CC5)nc4[C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)F)c5c4C(F)(F)CCC5(F)F)ccc(Cl)c23)CC1.
What is the InChIKey of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
The InChIKey is ZKDQQWBSEJLVFL-PMERELPUSA-N. The full InChI is InChI=1S/C44H40ClF10N7O5S2/c1-41(2,68(64,65)26-5-6-26)11-10-25-4-7-27(28-8-9-29(45)33-37(28)61(20-31(48)49)59-40(33)60-69(66,67)42(3)12-13-42)35(56-25)30(18-22-16-23(46)19-24(47)17-22)57-32(63)21-62-38-34(36(58-62)39(50)51)43(52,53)14-15-44(38,54)55/h4,7-9,16-17,19,26,30-31,39H,5-6,12-15,18,20-21H2,1-3H3,(H,57,63)(H,59,60)/t30-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide has a molecular weight of 1036.41 g/mol, XLogP of 9.51, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[4-chloro-1-(2,2-difluoroethyl)-3-[(1-methylcyclopropyl)sulfonylamino]indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is sourced from PubChem (CID 139429926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).