N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-imidazol-2-yl)acetamide

C35H34ClF2N7O5S2 — CID 139429879

IUPACN-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-imidazol-2-yl)acetamide
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ncc[nH]3)c21
InChIInChI=1S/C35H34ClF2N7O5S2/c1-35(2,52(49,50)24-6-7-24)12-11-23-5-8-25(26-9-10-27(36)31-33(26)45(3)43-34(31)44-51(4,47)48)32(41-23)28(17-20-15-21(37)18-22(38)16-20)42-30(46)19-29-39-13-14-40-29/h5,8-10,13-16,18,24,28H,6-7,17,19H2,1-4H3,(H,39,40)(H,42,46)(H,43,44)/t28-/m0/s1
InChIKeyJCYWQTBBYYDEBW-NDEPHWFRSA-N
MW770.28 g/mol
LogP5.01
Rot. Bonds11

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-imidazol-2-yl)acetamide

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-imidazol-2-yl)acetamide (PubChem CID 139429879) has the molecular formula C35H34ClF2N7O5S2 and a molecular weight of 770.28 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-imidazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-imidazol-2-yl)acetamide
PubChem CID139429879
Molecular FormulaC35H34ClF2N7O5S2
Molecular Weight770.28 g/mol
Exact Mass769.17
IUPAC NameN-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-imidazol-2-yl)acetamide
SMILESCn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ncc[nH]3)c21
InChIInChI=1S/C35H34ClF2N7O5S2/c1-35(2,52(49,50)24-6-7-24)12-11-23-5-8-25(26-9-10-27(36)31-33(26)45(3)43-34(31)44-51(4,47)48)32(41-23)28(17-20-15-21(37)18-22(38)16-20)42-30(46)19-29-39-13-14-40-29/h5,8-10,13-16,18,24,28H,6-7,17,19H2,1-4H3,(H,39,40)(H,42,46)(H,43,44)/t28-/m0/s1
InChIKeyJCYWQTBBYYDEBW-NDEPHWFRSA-N
XLogP5.01
TPSA168.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.28
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-imidazol-2-yl)acetamide?
The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-imidazol-2-yl)acetamide (CID 139429879) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-imidazol-2-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-imidazol-2-yl)acetamide?
The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-imidazol-2-yl)acetamide is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ncc[nH]3)c21.
What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-imidazol-2-yl)acetamide?
The InChIKey is JCYWQTBBYYDEBW-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H34ClF2N7O5S2/c1-35(2,52(49,50)24-6-7-24)12-11-23-5-8-25(26-9-10-27(36)31-33(26)45(3)43-34(31)44-51(4,47)48)32(41-23)28(17-20-15-21(37)18-22(38)16-20)42-30(46)19-29-39-13-14-40-29/h5,8-10,13-16,18,24,28H,6-7,17,19H2,1-4H3,(H,39,40)(H,42,46)(H,43,44)/t28-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-imidazol-2-yl)acetamide?
N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-imidazol-2-yl)acetamide has a molecular weight of 770.28 g/mol, XLogP of 5.01, 11 rotatable bonds, 3 hydrogen bond donors, and 9 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-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(1H-imidazol-2-yl)acetamide is sourced from PubChem (CID 139429879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).