(E)-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 59353633

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

(E)-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 59353633) has the molecular formula C26H20F3N5O2 and a molecular weight of 491.47 g/mol. Its IUPAC name is (E)-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 Name: (E)-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: 59353633
• Molecular Formula: C26H20F3N5O2
• Molecular Weight: 491.47 g/mol
• Exact Mass: 491.16
• IUPAC Name: (E)-3-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1cccc(-c2cnc(Nc3ccc4c(c3)CCC4)nc2-n2ccc(C(F)(F)F)n2)c1
• InChI: 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)/b10-7+
• InChIKey: QHKSCFRKEXEAPZ-JXMROGBWSA-N
• XLogP: 5.68
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.47
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-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 (E)-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 59353633) is (E)-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 (E)-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 (E)-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=C/c1cccc(-c2cnc(Nc3ccc4c(c3)CCC4)nc2-n2ccc(C(F)(F)F)n2)c1.

What is the InChIKey of (E)-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-JXMROGBWSA-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)/b10-7+.

What are the key properties of (E)-3-[3-[2-(2,3-dihydro-1H-inden-5-ylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoic acid?

(E)-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 (E)-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 59353633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).