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-(1,2,4-triazol-4-yl)acetamide

C34H33ClF2N8O5S2 — CID 139429277

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-(1,2,4-triazol-4-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)Cn3cnnc3)c21
InChIInChI=1S/C34H33ClF2N8O5S2/c1-34(2,52(49,50)24-6-7-24)12-11-23-5-8-25(26-9-10-27(35)30-32(26)44(3)42-33(30)43-51(4,47)48)31(40-23)28(15-20-13-21(36)16-22(37)14-20)41-29(46)17-45-18-38-39-19-45/h5,8-10,13-14,16,18-19,24,28H,6-7,15,17H2,1-4H3,(H,41,46)(H,42,43)/t28-/m0/s1
InChIKeyDSZJHJDFOFIJPZ-NDEPHWFRSA-N
MW771.27 g/mol
LogP4.34
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-(1,2,4-triazol-4-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-(1,2,4-triazol-4-yl)acetamide (PubChem CID 139429277) has the molecular formula C34H33ClF2N8O5S2 and a molecular weight of 771.27 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-(1,2,4-triazol-4-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-(1,2,4-triazol-4-yl)acetamide
PubChem CID139429277
Molecular FormulaC34H33ClF2N8O5S2
Molecular Weight771.27 g/mol
Exact Mass770.17
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-(1,2,4-triazol-4-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)Cn3cnnc3)c21
InChIInChI=1S/C34H33ClF2N8O5S2/c1-34(2,52(49,50)24-6-7-24)12-11-23-5-8-25(26-9-10-27(35)30-32(26)44(3)42-33(30)43-51(4,47)48)31(40-23)28(15-20-13-21(36)16-22(37)14-20)41-29(46)17-45-18-38-39-19-45/h5,8-10,13-14,16,18-19,24,28H,6-7,15,17H2,1-4H3,(H,41,46)(H,42,43)/t28-/m0/s1
InChIKeyDSZJHJDFOFIJPZ-NDEPHWFRSA-N
XLogP4.34
TPSA170.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.27
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(1,2,4-triazol-4-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-(1,2,4-triazol-4-yl)acetamide (CID 139429277) 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-(1,2,4-triazol-4-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-(1,2,4-triazol-4-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-(1,2,4-triazol-4-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)Cn3cnnc3)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-(1,2,4-triazol-4-yl)acetamide?
The InChIKey is DSZJHJDFOFIJPZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H33ClF2N8O5S2/c1-34(2,52(49,50)24-6-7-24)12-11-23-5-8-25(26-9-10-27(35)30-32(26)44(3)42-33(30)43-51(4,47)48)31(40-23)28(15-20-13-21(36)16-22(37)14-20)41-29(46)17-45-18-38-39-19-45/h5,8-10,13-14,16,18-19,24,28H,6-7,15,17H2,1-4H3,(H,41,46)(H,42,43)/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-(1,2,4-triazol-4-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-(1,2,4-triazol-4-yl)acetamide has a molecular weight of 771.27 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 11 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-(1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 139429277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).