5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

C28H22F6N4O2 — CID 148814628

IUPAC5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESCc1cn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)nc1C(F)(F)F
InChIInChI=1S/C28H22F6N4O2/c1-15-13-38(37-26(15)28(32,33)34)14-21(39)10-18(7-16-8-19(29)12-20(30)9-16)25-22(3-2-6-36-25)17-4-5-24(31)23(11-17)27(35)40/h2-6,8-9,11-13,18H,7,10,14H2,1H3,(H2,35,40)/t18-/m1/s1
InChIKeyOQPAKMSADGZGEJ-GOSISDBHSA-N
MW560.50 g/mol
LogP5.77
Rot. Bonds9

About 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 148814628) has the molecular formula C28H22F6N4O2 and a molecular weight of 560.50 g/mol. Its IUPAC name is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID148814628
Molecular FormulaC28H22F6N4O2
Molecular Weight560.50 g/mol
Exact Mass560.16
IUPAC Name5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
SMILESCc1cn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)nc1C(F)(F)F
InChIInChI=1S/C28H22F6N4O2/c1-15-13-38(37-26(15)28(32,33)34)14-21(39)10-18(7-16-8-19(29)12-20(30)9-16)25-22(3-2-6-36-25)17-4-5-24(31)23(11-17)27(35)40/h2-6,8-9,11-13,18H,7,10,14H2,1H3,(H2,35,40)/t18-/m1/s1
InChIKeyOQPAKMSADGZGEJ-GOSISDBHSA-N
XLogP5.77
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.50
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Csf1R-IN-1
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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide (CID 148814628) is 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is Cc1cn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)nc1C(F)(F)F.
What is the InChIKey of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is OQPAKMSADGZGEJ-GOSISDBHSA-N. The full InChI is InChI=1S/C28H22F6N4O2/c1-15-13-38(37-26(15)28(32,33)34)14-21(39)10-18(7-16-8-19(29)12-20(30)9-16)25-22(3-2-6-36-25)17-4-5-24(31)23(11-17)27(35)40/h2-6,8-9,11-13,18H,7,10,14H2,1H3,(H2,35,40)/t18-/m1/s1.
What are the key properties of 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 560.50 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 148814628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).