N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

C33H31ClF6N8O3S — CID 123430767

IUPACN-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
SMILESCNc1cnc(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C(C)C3)c(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c1
InChIInChI=1S/C33H31ClF6N8O3S/c1-15-7-22-28(31(37)38)44-48(30(22)33(15,39)40)14-25(49)43-24(10-16-8-17(35)11-18(36)9-16)27-21(12-19(41-2)13-42-27)20-5-6-23(34)26-29(20)47(3)45-32(26)46-52(4,50)51/h5-6,8-9,11-13,15,24,31,41H,7,10,14H2,1-4H3,(H,43,49)(H,45,46)
InChIKeyVEJBGIYLTKTFEZ-UHFFFAOYSA-N
MW769.17 g/mol
LogP6.50
Rot. Bonds11

About N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 123430767) has the molecular formula C33H31ClF6N8O3S and a molecular weight of 769.17 g/mol. Its IUPAC name is N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
PubChem CID123430767
Molecular FormulaC33H31ClF6N8O3S
Molecular Weight769.17 g/mol
Exact Mass768.18
IUPAC NameN-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
SMILESCNc1cnc(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C(C)C3)c(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c1
InChIInChI=1S/C33H31ClF6N8O3S/c1-15-7-22-28(31(37)38)44-48(30(22)33(15,39)40)14-25(49)43-24(10-16-8-17(35)11-18(36)9-16)27-21(12-19(41-2)13-42-27)20-5-6-23(34)26-29(20)47(3)45-32(26)46-52(4,50)51/h5-6,8-9,11-13,15,24,31,41H,7,10,14H2,1-4H3,(H,43,49)(H,45,46)
InChIKeyVEJBGIYLTKTFEZ-UHFFFAOYSA-N
XLogP6.50
TPSA135.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.17
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?
The IUPAC name of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (CID 123430767) is N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?
The canonical SMILES for N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is CNc1cnc(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C(C)C3)c(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c1.
What is the InChIKey of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?
The InChIKey is VEJBGIYLTKTFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF6N8O3S/c1-15-7-22-28(31(37)38)44-48(30(22)33(15,39)40)14-25(49)43-24(10-16-8-17(35)11-18(36)9-16)27-21(12-19(41-2)13-42-27)20-5-6-23(34)26-29(20)47(3)45-32(26)46-52(4,50)51/h5-6,8-9,11-13,15,24,31,41H,7,10,14H2,1-4H3,(H,43,49)(H,45,46).
What are the key properties of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?
N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide has a molecular weight of 769.17 g/mol, XLogP of 6.50, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-5-(methylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 123430767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).