(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoic acid

C21H16FN5O2 — CID 141400499

IUPAC(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C21H16FN5O2/c22-17-3-1-2-14(8-17)12-27-19-6-5-18(9-16(19)11-25-27)26-21-15(4-7-20(28)29)10-23-13-24-21/h1-11,13H,12H2,(H,28,29)(H,23,24,26)/b7-4+
InChIKeyXTDFPHOSENWDAW-QPJJXVBHSA-N
MW389.39 g/mol
LogP3.86
Rot. Bonds6

About (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoic acid

(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 141400499) has the molecular formula C21H16FN5O2 and a molecular weight of 389.39 g/mol. Its IUPAC name is (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoic acid
PubChem CID141400499
Molecular FormulaC21H16FN5O2
Molecular Weight389.39 g/mol
Exact Mass389.13
IUPAC Name(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C21H16FN5O2/c22-17-3-1-2-14(8-17)12-27-19-6-5-18(9-16(19)11-25-27)26-21-15(4-7-20(28)29)10-23-13-24-21/h1-11,13H,12H2,(H,28,29)(H,23,24,26)/b7-4+
InChIKeyXTDFPHOSENWDAW-QPJJXVBHSA-N
XLogP3.86
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.86
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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Related Compounds

ethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate
CID 141400601
(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid
CID 141400540
(NZ)-N-[[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylidene]hydroxylamine
CID 59011847
4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-N-(5-formyl-1,3-thiazol-2-yl)pyrimidine-5-carboxamide
CID 141400546
1-[(3-fluorophenyl)methyl]-N-[5-[2-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]ethenyl]pyrimidin-4-yl]indazol-5-amine
CID 141400537
ethyl (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoate
CID 141400528
4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methoxypyrimidine-5-carbaldehyde
CID 141400530
(E)-N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide
CID 118296539
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxyquinazolin-4-amine
CID 141314754
4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]pyrimidine-4,6-diamine
CID 66920497
tert-butyl N-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]prop-2-enyl]carbamate
CID 66623664
N-[[5-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]furan-2-yl]methyl]prop-2-enamide
CID 71571616

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoic acid (CID 141400499) is (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1cncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1.
What is the InChIKey of (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is XTDFPHOSENWDAW-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H16FN5O2/c22-17-3-1-2-14(8-17)12-27-19-6-5-18(9-16(19)11-25-27)26-21-15(4-7-20(28)29)10-23-13-24-21/h1-11,13H,12H2,(H,28,29)(H,23,24,26)/b7-4+.
What are the key properties of (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoic acid?
(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 389.39 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 141400499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).