N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(4-methylpiperazin-1-yl)but-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

C42H41ClF7N9O3S — CID 118955188

IUPACN-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(4-methylpiperazin-1-yl)but-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
SMILESCN1CCN(C(C)(C)C#Cc2ccc(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)n2)CC1
InChIInChI=1S/C42H41ClF7N9O3S/c1-40(2,58-14-12-56(3)13-15-58)11-10-25-6-7-26(27-8-9-30(43)34-36(27)57(4)54-39(34)55-63(5,61)62)35(51-25)31(18-22-16-23(44)19-24(45)17-22)52-32(60)21-59-38-33(37(53-59)42(48,49)50)28-20-29(28)41(38,46)47/h6-9,16-17,19,28-29,31H,12-15,18,20-21H2,1-5H3,(H,52,60)(H,54,55)/t28-,29+,31-/m0/s1
InChIKeyKJXCXVKERALBRZ-FLBADVGZSA-N
MW920.36 g/mol
LogP6.84
Rot. Bonds10

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(4-methylpiperazin-1-yl)but-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-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(4-methylpiperazin-1-yl)but-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 118955188) has the molecular formula C42H41ClF7N9O3S and a molecular weight of 920.36 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(4-methylpiperazin-1-yl)but-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 NameN-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(4-methylpiperazin-1-yl)but-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 CID118955188
Molecular FormulaC42H41ClF7N9O3S
Molecular Weight920.36 g/mol
Exact Mass919.26
IUPAC NameN-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(4-methylpiperazin-1-yl)but-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
SMILESCN1CCN(C(C)(C)C#Cc2ccc(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)n2)CC1
InChIInChI=1S/C42H41ClF7N9O3S/c1-40(2,58-14-12-56(3)13-15-58)11-10-25-6-7-26(27-8-9-30(43)34-36(27)57(4)54-39(34)55-63(5,61)62)35(51-25)31(18-22-16-23(44)19-24(45)17-22)52-32(60)21-59-38-33(37(53-59)42(48,49)50)28-20-29(28)41(38,46)47/h6-9,16-17,19,28-29,31H,12-15,18,20-21H2,1-5H3,(H,52,60)(H,54,55)/t28-,29+,31-/m0/s1
InChIKeyKJXCXVKERALBRZ-FLBADVGZSA-N
XLogP6.84
TPSA130.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.36
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(4-methylpiperazin-1-yl)but-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-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(4-methylpiperazin-1-yl)but-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 118955188) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(4-methylpiperazin-1-yl)but-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-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(4-methylpiperazin-1-yl)but-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-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(4-methylpiperazin-1-yl)but-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 CN1CCN(C(C)(C)C#Cc2ccc(-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)n2)CC1.
What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(4-methylpiperazin-1-yl)but-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 KJXCXVKERALBRZ-FLBADVGZSA-N. The full InChI is InChI=1S/C42H41ClF7N9O3S/c1-40(2,58-14-12-56(3)13-15-58)11-10-25-6-7-26(27-8-9-30(43)34-36(27)57(4)54-39(34)55-63(5,61)62)35(51-25)31(18-22-16-23(44)19-24(45)17-22)52-32(60)21-59-38-33(37(53-59)42(48,49)50)28-20-29(28)41(38,46)47/h6-9,16-17,19,28-29,31H,12-15,18,20-21H2,1-5H3,(H,52,60)(H,54,55)/t28-,29+,31-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(4-methylpiperazin-1-yl)but-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-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(4-methylpiperazin-1-yl)but-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 has a molecular weight of 920.36 g/mol, XLogP of 6.84, 10 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-(methanesulfonamido)-1-methylindazol-7-yl]-6-[3-methyl-3-(4-methylpiperazin-1-yl)but-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 118955188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).