2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C28H19F5N6O2 — CID 118394357

IUPAC2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(O)c1ccc(-c2cc(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccc(F)cc3)n2)nc1
InChIInChI=1S/C28H19F5N6O2/c1-15(40)16-3-8-23(36-14-16)24-13-25(39(38-24)18-6-4-17(29)5-7-18)37-27(41)20-11-19(26-34-9-2-10-35-26)21(12-22(20)30)28(31,32)33/h2-15,40H,1H3,(H,37,41)
InChIKeyDLSDDBZXKCGZJN-UHFFFAOYSA-N
MW566.49 g/mol
LogP5.99
Rot. Bonds6

About 2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118394357) has the molecular formula C28H19F5N6O2 and a molecular weight of 566.49 g/mol. Its IUPAC name is 2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118394357
Molecular FormulaC28H19F5N6O2
Molecular Weight566.49 g/mol
Exact Mass566.15
IUPAC Name2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESCC(O)c1ccc(-c2cc(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccc(F)cc3)n2)nc1
InChIInChI=1S/C28H19F5N6O2/c1-15(40)16-3-8-23(36-14-16)24-13-25(39(38-24)18-6-4-17(29)5-7-18)37-27(41)20-11-19(26-34-9-2-10-35-26)21(12-22(20)30)28(31,32)33/h2-15,40H,1H3,(H,37,41)
InChIKeyDLSDDBZXKCGZJN-UHFFFAOYSA-N
XLogP5.99
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.49
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-~{tert}-Butyl-8-Fluoranyl-2-[3-(Hydroxymethyl)-4-[1-Methyl-6-Oxidanylidene-5-(Pyrimidin-4-Ylamino)pyridin-3-Yl]pyridin-2-Yl]phthalazin-1-One
CID 86683933
US9862707, Example 41
CID 91933872
N-[6-(2-hydroxypropan-2-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 91933887
2-(3-{6-amino-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-2-(hydroxymethyl)phenyl)-6-cyclopropyl-8-fluoroisoquinolin-1 (2H)-one
CID 117948653
US9862707, Example 33
CID 118393878
N-[6-(hydroxymethyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118408591
2-[3-[6-Amino-2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468960
2-[3-[6-Amino-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468963
2-[3-[6-Amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121481190
2-[3-[6-Amino-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 145964675
2-[3-[6-Amino-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 145978513
2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 155527082

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118394357) is 2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is CC(O)c1ccc(-c2cc(NC(=O)c3cc(-c4ncccn4)c(C(F)(F)F)cc3F)n(-c3ccc(F)cc3)n2)nc1.
What is the InChIKey of 2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is DLSDDBZXKCGZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F5N6O2/c1-15(40)16-3-8-23(36-14-16)24-13-25(39(38-24)18-6-4-17(29)5-7-18)37-27(41)20-11-19(26-34-9-2-10-35-26)21(12-22(20)30)28(31,32)33/h2-15,40H,1H3,(H,37,41).
What are the key properties of 2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 566.49 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-(4-fluorophenyl)-3-[5-(1-hydroxyethyl)-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118394357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).