N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-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

C42H38ClF8N7O5S2 — CID 139429924

IUPACN-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-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
SMILESCn1nc(NS(=O)(=O)C2CC2)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)c21
InChIInChI=1S/C42H38ClF8N7O5S2/c1-40(2,64(60,61)25-5-6-25)13-12-24-4-9-27(28-10-11-29(43)32-36(28)57(3)55-39(32)56-65(62,63)26-7-8-26)34(52-24)30(18-21-16-22(44)19-23(45)17-21)53-31(59)20-58-37-33(35(54-58)38(46)47)41(48,49)14-15-42(37,50)51/h4,9-11,16-17,19,25-26,30,38H,5-8,14-15,18,20H2,1-3H3,(H,53,59)(H,55,56)/t30-/m0/s1
InChIKeyQFIITAFFYNMIQN-PMERELPUSA-N
MW972.38 g/mol
LogP8.39
Rot. Bonds13

About N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-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-3-(cyclopropylsulfonylamino)-1-methylindazol-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 139429924) has the molecular formula C42H38ClF8N7O5S2 and a molecular weight of 972.38 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-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-3-(cyclopropylsulfonylamino)-1-methylindazol-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 CID139429924
Molecular FormulaC42H38ClF8N7O5S2
Molecular Weight972.38 g/mol
Exact Mass971.19
IUPAC NameN-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-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
SMILESCn1nc(NS(=O)(=O)C2CC2)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)c21
InChIInChI=1S/C42H38ClF8N7O5S2/c1-40(2,64(60,61)25-5-6-25)13-12-24-4-9-27(28-10-11-29(43)32-36(28)57(3)55-39(32)56-65(62,63)26-7-8-26)34(52-24)30(18-21-16-22(44)19-23(45)17-21)53-31(59)20-58-37-33(35(54-58)38(46)47)41(48,49)14-15-42(37,50)51/h4,9-11,16-17,19,25-26,30,38H,5-8,14-15,18,20H2,1-3H3,(H,53,59)(H,55,56)/t30-/m0/s1
InChIKeyQFIITAFFYNMIQN-PMERELPUSA-N
XLogP8.39
TPSA157.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.38
LogP ≤ 58.39
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-3-(cyclopropylsulfonylamino)-1-methylindazol-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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-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-3-(cyclopropylsulfonylamino)-1-methylindazol-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 139429924) is N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-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-3-(cyclopropylsulfonylamino)-1-methylindazol-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-3-(cyclopropylsulfonylamino)-1-methylindazol-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 Cn1nc(NS(=O)(=O)C2CC2)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)c21.
What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-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 QFIITAFFYNMIQN-PMERELPUSA-N. The full InChI is InChI=1S/C42H38ClF8N7O5S2/c1-40(2,64(60,61)25-5-6-25)13-12-24-4-9-27(28-10-11-29(43)32-36(28)57(3)55-39(32)56-65(62,63)26-7-8-26)34(52-24)30(18-21-16-22(44)19-23(45)17-21)53-31(59)20-58-37-33(35(54-58)38(46)47)41(48,49)14-15-42(37,50)51/h4,9-11,16-17,19,25-26,30,38H,5-8,14-15,18,20H2,1-3H3,(H,53,59)(H,55,56)/t30-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylsulfonylamino)-1-methylindazol-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-3-(cyclopropylsulfonylamino)-1-methylindazol-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 972.38 g/mol, XLogP of 8.39, 13 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-3-(cyclopropylsulfonylamino)-1-methylindazol-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 139429924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).