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

C28H19F5N6O2 — CID 118394356

IUPAC2-fluoro-N-[1-(4-fluorophenyl)-3-[5-[(1R)-1-hydroxyethyl]-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESC[C@@H](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)/t15-/m1/s1
InChIKeyDLSDDBZXKCGZJN-OAHLLOKOSA-N
MW566.49 g/mol
LogP5.99
Rot. Bonds6

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

2-fluoro-N-[1-(4-fluorophenyl)-3-[5-[(1R)-1-hydroxyethyl]-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118394356) 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-[(1R)-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-[(1R)-1-hydroxyethyl]-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118394356
Molecular FormulaC28H19F5N6O2
Molecular Weight566.49 g/mol
Exact Mass566.15
IUPAC Name2-fluoro-N-[1-(4-fluorophenyl)-3-[5-[(1R)-1-hydroxyethyl]-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESC[C@@H](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)/t15-/m1/s1
InChIKeyDLSDDBZXKCGZJN-OAHLLOKOSA-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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-(4-fluorophenyl)-3-[5-[(1R)-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-[(1R)-1-hydroxyethyl]-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118394356) is 2-fluoro-N-[1-(4-fluorophenyl)-3-[5-[(1R)-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-[(1R)-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-[(1R)-1-hydroxyethyl]-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is C[C@@H](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-[(1R)-1-hydroxyethyl]-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is DLSDDBZXKCGZJN-OAHLLOKOSA-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)/t15-/m1/s1.
What are the key properties of 2-fluoro-N-[1-(4-fluorophenyl)-3-[5-[(1R)-1-hydroxyethyl]-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-fluoro-N-[1-(4-fluorophenyl)-3-[5-[(1R)-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-[(1R)-1-hydroxyethyl]-2-pyridinyl]pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118394356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).