N-[(1S)-1-[3-[3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)-4-fluoroindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C43H41F10N7O5S2 — CID 139429557

IUPACN-[(1S)-1-[3-[3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)-4-fluoroindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCC(C)(CCc1ccc(-c2ccc(F)c3c(NS(=O)(=O)C4CC4)nn(CC(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(=O)(=O)C1CC1
InChIInChI=1S/C43H41F10N7O5S2/c1-41(2,66(62,63)24-4-5-24)12-11-23-3-8-26(27-9-10-30(46)35-37(27)59(18-32(47)48)57-40(35)58-67(64,65)25-6-7-25)36(54-23)31(15-20-13-21(44)16-22(45)14-20)55-33(61)19-60-39-34(38(56-60)43(51,52)53)28-17-29(28)42(39,49)50/h3,8-10,13-14,16,24-25,28-29,31-32H,4-7,11-12,15,17-19H2,1-2H3,(H,55,61)(H,57,58)/t28-,29+,31-/m0/s1
InChIKeyXMCQDTHYGFXFPW-FLBADVGZSA-N
MW989.96 g/mol
LogP8.50
Rot. Bonds17

About N-[(1S)-1-[3-[3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)-4-fluoroindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-[3-[3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)-4-fluoroindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 139429557) has the molecular formula C43H41F10N7O5S2 and a molecular weight of 989.96 g/mol. Its IUPAC name is N-[(1S)-1-[3-[3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)-4-fluoroindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)-4-fluoroindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
PubChem CID139429557
Molecular FormulaC43H41F10N7O5S2
Molecular Weight989.96 g/mol
Exact Mass989.25
IUPAC NameN-[(1S)-1-[3-[3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)-4-fluoroindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESCC(C)(CCc1ccc(-c2ccc(F)c3c(NS(=O)(=O)C4CC4)nn(CC(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(=O)(=O)C1CC1
InChIInChI=1S/C43H41F10N7O5S2/c1-41(2,66(62,63)24-4-5-24)12-11-23-3-8-26(27-9-10-30(46)35-37(27)59(18-32(47)48)57-40(35)58-67(64,65)25-6-7-25)36(54-23)31(15-20-13-21(44)16-22(45)14-20)55-33(61)19-60-39-34(38(56-60)43(51,52)53)28-17-29(28)42(39,49)50/h3,8-10,13-14,16,24-25,28-29,31-32H,4-7,11-12,15,17-19H2,1-2H3,(H,55,61)(H,57,58)/t28-,29+,31-/m0/s1
InChIKeyXMCQDTHYGFXFPW-FLBADVGZSA-N
XLogP8.50
TPSA157.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.96
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(1S)-1-[3-[3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)-4-fluoroindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)-4-fluoroindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The IUPAC name of N-[(1S)-1-[3-[3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)-4-fluoroindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 139429557) is N-[(1S)-1-[3-[3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)-4-fluoroindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[3-[3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)-4-fluoroindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[3-[3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)-4-fluoroindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is CC(C)(CCc1ccc(-c2ccc(F)c3c(NS(=O)(=O)C4CC4)nn(CC(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(=O)(=O)C1CC1.
What is the InChIKey of N-[(1S)-1-[3-[3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)-4-fluoroindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The InChIKey is XMCQDTHYGFXFPW-FLBADVGZSA-N. The full InChI is InChI=1S/C43H41F10N7O5S2/c1-41(2,66(62,63)24-4-5-24)12-11-23-3-8-26(27-9-10-30(46)35-37(27)59(18-32(47)48)57-40(35)58-67(64,65)25-6-7-25)36(54-23)31(15-20-13-21(44)16-22(45)14-20)55-33(61)19-60-39-34(38(56-60)43(51,52)53)28-17-29(28)42(39,49)50/h3,8-10,13-14,16,24-25,28-29,31-32H,4-7,11-12,15,17-19H2,1-2H3,(H,55,61)(H,57,58)/t28-,29+,31-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)-4-fluoroindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
N-[(1S)-1-[3-[3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)-4-fluoroindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 989.96 g/mol, XLogP of 8.50, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[3-(cyclopropylsulfonylamino)-1-(2,2-difluoroethyl)-4-fluoroindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbutyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 139429557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).