2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-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]acetamide

C37H34ClF6N7O5S2 — CID 139429553

IUPAC2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-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]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)Cn3nc(C(F)F)cc3C(F)F)c21
InChIInChI=1S/C37H34ClF6N7O5S2/c1-37(2,58(55,56)23-6-7-23)12-11-22-5-8-24(25-9-10-26(38)31-33(25)50(3)48-36(31)49-57(4,53)54)32(45-22)27(15-19-13-20(39)16-21(40)14-19)46-30(52)18-51-29(35(43)44)17-28(47-51)34(41)42/h5,8-10,13-14,16-17,23,27,34-35H,6-7,15,18H2,1-4H3,(H,46,52)(H,48,49)/t27-/m0/s1
InChIKeyFAJAZUKLWTXDCJ-MHZLTWQESA-N
MW870.30 g/mol
LogP6.82
Rot. Bonds13

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-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]acetamide

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-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]acetamide (PubChem CID 139429553) has the molecular formula C37H34ClF6N7O5S2 and a molecular weight of 870.30 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-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]acetamide.

Molecular Properties

Compound Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-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]acetamide
PubChem CID139429553
Molecular FormulaC37H34ClF6N7O5S2
Molecular Weight870.30 g/mol
Exact Mass869.17
IUPAC Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-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]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)Cn3nc(C(F)F)cc3C(F)F)c21
InChIInChI=1S/C37H34ClF6N7O5S2/c1-37(2,58(55,56)23-6-7-23)12-11-22-5-8-24(25-9-10-26(38)31-33(25)50(3)48-36(31)49-57(4,53)54)32(45-22)27(15-19-13-20(39)16-21(40)14-19)46-30(52)18-51-29(35(43)44)17-28(47-51)34(41)42/h5,8-10,13-14,16-17,23,27,34-35H,6-7,15,18H2,1-4H3,(H,46,52)(H,48,49)/t27-/m0/s1
InChIKeyFAJAZUKLWTXDCJ-MHZLTWQESA-N
XLogP6.82
TPSA157.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.30
LogP ≤ 56.82
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 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-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]acetamide?
The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-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]acetamide (CID 139429553) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-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]acetamide.
What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-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]acetamide?
The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-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]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)Cn3nc(C(F)F)cc3C(F)F)c21.
What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-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]acetamide?
The InChIKey is FAJAZUKLWTXDCJ-MHZLTWQESA-N. The full InChI is InChI=1S/C37H34ClF6N7O5S2/c1-37(2,58(55,56)23-6-7-23)12-11-22-5-8-24(25-9-10-26(38)31-33(25)50(3)48-36(31)49-57(4,53)54)32(45-22)27(15-19-13-20(39)16-21(40)14-19)46-30(52)18-51-29(35(43)44)17-28(47-51)34(41)42/h5,8-10,13-14,16-17,23,27,34-35H,6-7,15,18H2,1-4H3,(H,46,52)(H,48,49)/t27-/m0/s1.
What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-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]acetamide?
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-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]acetamide has a molecular weight of 870.30 g/mol, XLogP of 6.82, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-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]acetamide is sourced from PubChem (CID 139429553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).