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]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C40H39ClF5N7O5S2 — CID 139429642

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]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
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)CCn3nc(C(F)(F)F)cc3C3CC3)c21
InChIInChI=1S/C40H39ClF5N7O5S2/c1-39(2,60(57,58)27-8-9-27)15-13-26-7-10-28(29-11-12-30(41)35-37(29)52(3)50-38(35)51-59(4,55)56)36(47-26)31(19-22-17-24(42)20-25(43)18-22)48-34(54)14-16-53-32(23-5-6-23)21-33(49-53)40(44,45)46/h7,10-12,17-18,20-21,23,27,31H,5-6,8-9,14,16,19H2,1-4H3,(H,48,54)(H,50,51)/t31-/m0/s1
InChIKeyAUEWCZNYLHDROD-HKBQPEDESA-N
MW892.37 g/mol
LogP7.23
Rot. Bonds13

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]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

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]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 139429642) has the molecular formula C40H39ClF5N7O5S2 and a molecular weight of 892.37 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]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

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]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID139429642
Molecular FormulaC40H39ClF5N7O5S2
Molecular Weight892.37 g/mol
Exact Mass891.21
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]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
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)CCn3nc(C(F)(F)F)cc3C3CC3)c21
InChIInChI=1S/C40H39ClF5N7O5S2/c1-39(2,60(57,58)27-8-9-27)15-13-26-7-10-28(29-11-12-30(41)35-37(29)52(3)50-38(35)51-59(4,55)56)36(47-26)31(19-22-17-24(42)20-25(43)18-22)48-34(54)14-16-53-32(23-5-6-23)21-33(49-53)40(44,45)46/h7,10-12,17-18,20-21,23,27,31H,5-6,8-9,14,16,19H2,1-4H3,(H,48,54)(H,50,51)/t31-/m0/s1
InChIKeyAUEWCZNYLHDROD-HKBQPEDESA-N
XLogP7.23
TPSA157.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.37
LogP ≤ 57.23
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-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
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]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 139429642) 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]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.
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]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
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]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide 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)CCn3nc(C(F)(F)F)cc3C3CC3)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]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is AUEWCZNYLHDROD-HKBQPEDESA-N. The full InChI is InChI=1S/C40H39ClF5N7O5S2/c1-39(2,60(57,58)27-8-9-27)15-13-26-7-10-28(29-11-12-30(41)35-37(29)52(3)50-38(35)51-59(4,55)56)36(47-26)31(19-22-17-24(42)20-25(43)18-22)48-34(54)14-16-53-32(23-5-6-23)21-33(49-53)40(44,45)46/h7,10-12,17-18,20-21,23,27,31H,5-6,8-9,14,16,19H2,1-4H3,(H,48,54)(H,50,51)/t31-/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]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
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]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 892.37 g/mol, XLogP of 7.23, 13 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-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 139429642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).