N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3,3-dimethyl-4-oxobut-1-ynyl)-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

About N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3,3-dimethyl-4-oxobut-1-ynyl)-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-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3,3-dimethyl-4-oxobut-1-ynyl)-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 146247893) has the molecular formula C42H35ClF9N7O4S and a molecular weight of 940.29 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3,3-dimethyl-4-oxobut-1-ynyl)-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 Name	N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3,3-dimethyl-4-oxobut-1-ynyl)-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	146247893
Molecular Formula	C42H35ClF9N7O4S
Molecular Weight	940.29 g/mol
Exact Mass	939.20
IUPAC Name	N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3,3-dimethyl-4-oxobut-1-ynyl)-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
SMILES	CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(=O)(=O)CC4CC4)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)C=O
InChI	InChI=1S/C42H35ClF9N7O4S/c1-40(2,19-60)10-9-24-5-6-25(26-7-8-29(43)34-36(26)58(16-31(46)47)56-39(34)57-64(62,63)18-20-3-4-20)35(53-24)30(13-21-11-22(44)14-23(45)12-21)54-32(61)17-59-38-33(37(55-59)42(50,51)52)27-15-28(27)41(38,48)49/h5-8,11-12,14,19-20,27-28,30-31H,3-4,13,15-18H2,1-2H3,(H,54,61)(H,56,57)/t27-,28+,30-/m0/s1
InChIKey	NTORIKVZHVIIIK-LXQNXJGFSA-N
XLogP	8.55
TPSA	140.87 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	14
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.29
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3,3-dimethyl-4-oxobut-1-ynyl)-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-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3,3-dimethyl-4-oxobut-1-ynyl)-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 146247893) is N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3,3-dimethyl-4-oxobut-1-ynyl)-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-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3,3-dimethyl-4-oxobut-1-ynyl)-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-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3,3-dimethyl-4-oxobut-1-ynyl)-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)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(=O)(=O)CC4CC4)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)C=O.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3,3-dimethyl-4-oxobut-1-ynyl)-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 NTORIKVZHVIIIK-LXQNXJGFSA-N. The full InChI is InChI=1S/C42H35ClF9N7O4S/c1-40(2,19-60)10-9-24-5-6-25(26-7-8-29(43)34-36(26)58(16-31(46)47)56-39(34)57-64(62,63)18-20-3-4-20)35(53-24)30(13-21-11-22(44)14-23(45)12-21)54-32(61)17-59-38-33(37(55-59)42(50,51)52)27-15-28(27)41(38,48)49/h5-8,11-12,14,19-20,27-28,30-31H,3-4,13,15-18H2,1-2H3,(H,54,61)(H,56,57)/t27-,28+,30-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3,3-dimethyl-4-oxobut-1-ynyl)-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?

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-(cyclopropylmethylsulfonylamino)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3,3-dimethyl-4-oxobut-1-ynyl)-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 146247893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).