ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate

C26H21ClF3N5O2 — CID 59353982

IUPACethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C(F)F)cc2C)c1
InChIInChI=1S/C26H21ClF3N5O2/c1-3-37-23(36)10-7-16-5-4-6-17(12-16)19-14-31-26(32-18-8-9-21(28)20(27)13-18)33-25(19)35-15(2)11-22(34-35)24(29)30/h4-14,24H,3H2,1-2H3,(H,31,32,33)/b10-7+
InChIKeyIDUDXMVQZCGGAH-JXMROGBWSA-N
MW527.93 g/mol
LogP6.69
Rot. Bonds8

About ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate

ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate (PubChem CID 59353982) has the molecular formula C26H21ClF3N5O2 and a molecular weight of 527.93 g/mol. Its IUPAC name is ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate
PubChem CID59353982
Molecular FormulaC26H21ClF3N5O2
Molecular Weight527.93 g/mol
Exact Mass527.13
IUPAC Nameethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C(F)F)cc2C)c1
InChIInChI=1S/C26H21ClF3N5O2/c1-3-37-23(36)10-7-16-5-4-6-17(12-16)19-14-31-26(32-18-8-9-21(28)20(27)13-18)33-25(19)35-15(2)11-22(34-35)24(29)30/h4-14,24H,3H2,1-2H3,(H,31,32,33)/b10-7+
InChIKeyIDUDXMVQZCGGAH-JXMROGBWSA-N
XLogP6.69
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.93
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate (CID 59353982) is ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C(F)F)cc2C)c1.
What is the InChIKey of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate?
The InChIKey is IDUDXMVQZCGGAH-JXMROGBWSA-N. The full InChI is InChI=1S/C26H21ClF3N5O2/c1-3-37-23(36)10-7-16-5-4-6-17(12-16)19-14-31-26(32-18-8-9-21(28)20(27)13-18)33-25(19)35-15(2)11-22(34-35)24(29)30/h4-14,24H,3H2,1-2H3,(H,31,32,33)/b10-7+.
What are the key properties of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate has a molecular weight of 527.93 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(difluoromethyl)-5-methylpyrazol-1-yl]pyrimidin-5-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 59353982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).