2-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide

C20H18ClF5N4O — CID 165403190

IUPAC2-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc(C(C)(F)F)c(Cl)c1)c1cc2cnn(CC(F)(F)F)c2cn1
InChIInChI=1S/C20H18ClF5N4O/c1-11(16-7-13-8-28-30(10-20(24,25)26)17(13)9-27-16)29-18(31)6-12-3-4-14(15(21)5-12)19(2,22)23/h3-5,7-9,11H,6,10H2,1-2H3,(H,29,31)/t11-/m1/s1
InChIKeyRMFCPANBXZQVOH-LLVKDONJSA-N
MW460.83 g/mol
LogP5.18
Rot. Bonds6

About 2-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide

2-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide (PubChem CID 165403190) has the molecular formula C20H18ClF5N4O and a molecular weight of 460.83 g/mol. Its IUPAC name is 2-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide
PubChem CID165403190
Molecular FormulaC20H18ClF5N4O
Molecular Weight460.83 g/mol
Exact Mass460.11
IUPAC Name2-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide
SMILESC[C@@H](NC(=O)Cc1ccc(C(C)(F)F)c(Cl)c1)c1cc2cnn(CC(F)(F)F)c2cn1
InChIInChI=1S/C20H18ClF5N4O/c1-11(16-7-13-8-28-30(10-20(24,25)26)17(13)9-27-16)29-18(31)6-12-3-4-14(15(21)5-12)19(2,22)23/h3-5,7-9,11H,6,10H2,1-2H3,(H,29,31)/t11-/m1/s1
InChIKeyRMFCPANBXZQVOH-LLVKDONJSA-N
XLogP5.18
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.83
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide with MolForge

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Related Compounds

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2-[7-[[2-(5-Chloro-2-fluorophenyl)-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]acetamide
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2-[7-[[2-(5-Chloro-2-fluorophenyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-2-yl]acetamide
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2-[7-[[2-(5-Chloro-2-fluorophenyl)-5-methyl-4-pyridinyl]amino]pyrazolo[4,3-b]pyridin-1-yl]acetamide
CID 54670130
1-[2-[(1R,3S,5R)-3-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 71009743
(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285608
(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-ethyl-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285609
(9R,13S)-13-[4-[5-chloro-2-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-(2,2-difluoroethyl)-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285618
(9R,13S)-13-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 118285729

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide?
The IUPAC name of 2-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide (CID 165403190) is 2-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide.
What is the SMILES notation for 2-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide?
The canonical SMILES for 2-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide is C[C@@H](NC(=O)Cc1ccc(C(C)(F)F)c(Cl)c1)c1cc2cnn(CC(F)(F)F)c2cn1.
What is the InChIKey of 2-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide?
The InChIKey is RMFCPANBXZQVOH-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18ClF5N4O/c1-11(16-7-13-8-28-30(10-20(24,25)26)17(13)9-27-16)29-18(31)6-12-3-4-14(15(21)5-12)19(2,22)23/h3-5,7-9,11H,6,10H2,1-2H3,(H,29,31)/t11-/m1/s1.
What are the key properties of 2-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide?
2-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide has a molecular weight of 460.83 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(1,1-difluoroethyl)phenyl]-N-[(1R)-1-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-5-yl]ethyl]acetamide is sourced from PubChem (CID 165403190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).