5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

C31H27F6N5O2 — CID 148984264

IUPAC5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESCN1CCc2c(c(C(F)(F)F)nn2CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)C1
InChIInChI=1S/C31H27F6N5O2/c1-41-8-6-27-25(16-41)29(31(35,36)37)40-42(27)15-22(43)12-19(9-17-10-20(32)14-21(33)11-17)28-23(3-2-7-39-28)18-4-5-26(34)24(13-18)30(38)44/h2-5,7,10-11,13-14,19H,6,8-9,12,15-16H2,1H3,(H2,38,44)/t19-/m1/s1
InChIKeyPWIXVJQOWXZMEU-LJQANCHMSA-N
MW615.58 g/mol
LogP5.45
Rot. Bonds9

About 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 148984264) has the molecular formula C31H27F6N5O2 and a molecular weight of 615.58 g/mol. Its IUPAC name is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID148984264
Molecular FormulaC31H27F6N5O2
Molecular Weight615.58 g/mol
Exact Mass615.21
IUPAC Name5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESCN1CCc2c(c(C(F)(F)F)nn2CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)C1
InChIInChI=1S/C31H27F6N5O2/c1-41-8-6-27-25(16-41)29(31(35,36)37)40-42(27)15-22(43)12-19(9-17-10-20(32)14-21(33)11-17)28-23(3-2-7-39-28)18-4-5-26(34)24(13-18)30(38)44/h2-5,7,10-11,13-14,19H,6,8-9,12,15-16H2,1H3,(H2,38,44)/t19-/m1/s1
InChIKeyPWIXVJQOWXZMEU-LJQANCHMSA-N
XLogP5.45
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.58
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Related Compounds

[4-[2-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]-pyrazolo[1,5-a]pyridin-7-ylmethanone
CID 57400053
5-(1-methylpyrazol-4-yl)-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]pyridine-3-carboxamide
CID 137646593
1-(4-Fluorophenyl)-1H-pyrazolo[4,3-c]pyridine-4-carboxylic acid 3-trifluoromethyl-benzylamide
CID 45138012
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-(trifluoromethyl)indole-3-carboxamide
CID 66576610
N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
CID 73051086
7-Ethyl-3-(2-methylpyridin-4-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 117821004
(7S)-7-methyl-3-(2-methylpyridin-4-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 117824335
US9951086, Example 30
CID 118172870
US9951086, Example 28
CID 118172944
US9951086, Example 87
CID 118173145
2-methyl-N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
CID 118366018
N-[4-[5-[3-(methylamino)-3-oxopropyl]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]pyridine-4-carboxamide
CID 118366033

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 148984264) is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is CN1CCc2c(c(C(F)(F)F)nn2CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)C1.
What is the InChIKey of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is PWIXVJQOWXZMEU-LJQANCHMSA-N. The full InChI is InChI=1S/C31H27F6N5O2/c1-41-8-6-27-25(16-41)29(31(35,36)37)40-42(27)15-22(43)12-19(9-17-10-20(32)14-21(33)11-17)28-23(3-2-7-39-28)18-4-5-26(34)24(13-18)30(38)44/h2-5,7,10-11,13-14,19H,6,8-9,12,15-16H2,1H3,(H2,38,44)/t19-/m1/s1.
What are the key properties of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 615.58 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 148984264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).