trans-(1S,3S)-3-[3-[2-(4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C26H21F4N5O2 — CID 59353766

IUPACtrans-(1S,3S)-3-[3-[2-(4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1c1cccc(-c2cnc(Nc3ccc(F)cc3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C26H21F4N5O2/c1-25(2)20(21(25)23(36)37)15-5-3-4-14(12-15)18-13-31-24(32-17-8-6-16(27)7-9-17)33-22(18)35-11-10-19(34-35)26(28,29)30/h3-13,20-21H,1-2H3,(H,36,37)(H,31,32,33)/t20-,21+/m0/s1
InChIKeyOEWISXURRQDHOF-LEWJYISDSA-N
MW511.48 g/mol
LogP6.05
Rot. Bonds6

About trans-(1S,3S)-3-[3-[2-(4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-[3-[2-(4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 59353766) has the molecular formula C26H21F4N5O2 and a molecular weight of 511.48 g/mol. Its IUPAC name is trans-(1S,3S)-3-[3-[2-(4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[3-[2-(4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID59353766
Molecular FormulaC26H21F4N5O2
Molecular Weight511.48 g/mol
Exact Mass511.16
IUPAC Nametrans-(1S,3S)-3-[3-[2-(4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)O)[C@@H]1c1cccc(-c2cnc(Nc3ccc(F)cc3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C26H21F4N5O2/c1-25(2)20(21(25)23(36)37)15-5-3-4-14(12-15)18-13-31-24(32-17-8-6-16(27)7-9-17)33-22(18)35-11-10-19(34-35)26(28,29)30/h3-13,20-21H,1-2H3,(H,36,37)(H,31,32,33)/t20-,21+/m0/s1
InChIKeyOEWISXURRQDHOF-LEWJYISDSA-N
XLogP6.05
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.48
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,3S)-3-[3-[2-(4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[3-[2-(4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[3-[2-(4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 59353766) is trans-(1S,3S)-3-[3-[2-(4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[3-[2-(4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[3-[2-(4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@@H](C(=O)O)[C@@H]1c1cccc(-c2cnc(Nc3ccc(F)cc3)nc2-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of trans-(1S,3S)-3-[3-[2-(4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is OEWISXURRQDHOF-LEWJYISDSA-N. The full InChI is InChI=1S/C26H21F4N5O2/c1-25(2)20(21(25)23(36)37)15-5-3-4-14(12-15)18-13-31-24(32-17-8-6-16(27)7-9-17)33-22(18)35-11-10-19(34-35)26(28,29)30/h3-13,20-21H,1-2H3,(H,36,37)(H,31,32,33)/t20-,21+/m0/s1.
What are the key properties of trans-(1S,3S)-3-[3-[2-(4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-[3-[2-(4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 511.48 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[3-[2-(4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59353766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).