3-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid

C26H20F3N5O2 — CID 68647141

IUPAC3-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(-c2cnc(Nc3ccc4c(c3)CCC4)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C26H20F3N5O2/c27-26(28,29)22-11-12-34(33-22)24-21(19-6-1-3-16(13-19)7-10-23(35)36)15-30-25(32-24)31-20-9-8-17-4-2-5-18(17)14-20/h1,3,6-15H,2,4-5H2,(H,35,36)(H,30,31,32)
InChIKeyQHKSCFRKEXEAPZ-UHFFFAOYSA-N
MW491.47 g/mol
LogP5.68
Rot. Bonds6

About 3-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid

3-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 68647141) has the molecular formula C26H20F3N5O2 and a molecular weight of 491.47 g/mol. Its IUPAC name is 3-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
PubChem CID68647141
Molecular FormulaC26H20F3N5O2
Molecular Weight491.47 g/mol
Exact Mass491.16
IUPAC Name3-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(-c2cnc(Nc3ccc4c(c3)CCC4)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C26H20F3N5O2/c27-26(28,29)22-11-12-34(33-22)24-21(19-6-1-3-16(13-19)7-10-23(35)36)15-30-25(32-24)31-20-9-8-17-4-2-5-18(17)14-20/h1,3,6-15H,2,4-5H2,(H,35,36)(H,30,31,32)
InChIKeyQHKSCFRKEXEAPZ-UHFFFAOYSA-N
XLogP5.68
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 68647141) is 3-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(-c2cnc(Nc3ccc4c(c3)CCC4)nc2-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is QHKSCFRKEXEAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O2/c27-26(28,29)22-11-12-34(33-22)24-21(19-6-1-3-16(13-19)7-10-23(35)36)15-30-25(32-24)31-20-9-8-17-4-2-5-18(17)14-20/h1,3,6-15H,2,4-5H2,(H,35,36)(H,30,31,32).
What are the key properties of 3-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?
3-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 491.47 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 68647141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).