N-[1-[6-(1,3-benzothiazol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

C31H23F6N7OS — CID 142466246

IUPACN-[1-[6-(1,3-benzothiazol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
SMILESCC1Cc2c(C(F)F)nn(CC(=O)NC(Cc3cc(F)cc(F)c3)c3nc4cn[nH]c4cc3-c3ccc4scnc4c3)c2C1(F)F
InChIInChI=1S/C31H23F6N7OS/c1-14-4-20-28(30(34)35)43-44(29(20)31(14,36)37)12-26(45)40-23(7-15-5-17(32)9-18(33)6-15)27-19(10-21-24(41-27)11-39-42-21)16-2-3-25-22(8-16)38-13-46-25/h2-3,5-6,8-11,13-14,23,30H,4,7,12H2,1H3,(H,39,42)(H,40,45)
InChIKeyFSFNWQZMIJZHIA-UHFFFAOYSA-N
MW655.63 g/mol
LogP7.03
Rot. Bonds8

About N-[1-[6-(1,3-benzothiazol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

N-[1-[6-(1,3-benzothiazol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 142466246) has the molecular formula C31H23F6N7OS and a molecular weight of 655.63 g/mol. Its IUPAC name is N-[1-[6-(1,3-benzothiazol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-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-[6-(1,3-benzothiazol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
PubChem CID142466246
Molecular FormulaC31H23F6N7OS
Molecular Weight655.63 g/mol
Exact Mass655.16
IUPAC NameN-[1-[6-(1,3-benzothiazol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
SMILESCC1Cc2c(C(F)F)nn(CC(=O)NC(Cc3cc(F)cc(F)c3)c3nc4cn[nH]c4cc3-c3ccc4scnc4c3)c2C1(F)F
InChIInChI=1S/C31H23F6N7OS/c1-14-4-20-28(30(34)35)43-44(29(20)31(14,36)37)12-26(45)40-23(7-15-5-17(32)9-18(33)6-15)27-19(10-21-24(41-27)11-39-42-21)16-2-3-25-22(8-16)38-13-46-25/h2-3,5-6,8-11,13-14,23,30H,4,7,12H2,1H3,(H,39,42)(H,40,45)
InChIKeyFSFNWQZMIJZHIA-UHFFFAOYSA-N
XLogP7.03
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.63
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[6-(1,3-benzothiazol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-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-[6-(1,3-benzothiazol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-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-[6-(1,3-benzothiazol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (CID 142466246) is N-[1-[6-(1,3-benzothiazol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-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-[6-(1,3-benzothiazol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-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-[6-(1,3-benzothiazol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is CC1Cc2c(C(F)F)nn(CC(=O)NC(Cc3cc(F)cc(F)c3)c3nc4cn[nH]c4cc3-c3ccc4scnc4c3)c2C1(F)F.
What is the InChIKey of N-[1-[6-(1,3-benzothiazol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?
The InChIKey is FSFNWQZMIJZHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F6N7OS/c1-14-4-20-28(30(34)35)43-44(29(20)31(14,36)37)12-26(45)40-23(7-15-5-17(32)9-18(33)6-15)27-19(10-21-24(41-27)11-39-42-21)16-2-3-25-22(8-16)38-13-46-25/h2-3,5-6,8-11,13-14,23,30H,4,7,12H2,1H3,(H,39,42)(H,40,45).
What are the key properties of N-[1-[6-(1,3-benzothiazol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-6,6-difluoro-5-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?
N-[1-[6-(1,3-benzothiazol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-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 655.63 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(1,3-benzothiazol-5-yl)-1H-pyrazolo[4,5-b]pyridin-5-yl]-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 142466246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).