ethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate

C23H20FN5O2 — CID 141400601

IUPACethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C23H20FN5O2/c1-2-31-22(30)9-6-17-12-25-15-26-23(17)28-20-7-8-21-18(11-20)13-27-29(21)14-16-4-3-5-19(24)10-16/h3-13,15H,2,14H2,1H3,(H,25,26,28)
InChIKeyTZJSBBWUMBLXJA-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.33
Rot. Bonds7

About ethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate

ethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate (PubChem CID 141400601) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is ethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate
PubChem CID141400601
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Nameethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C23H20FN5O2/c1-2-31-22(30)9-6-17-12-25-15-26-23(17)28-20-7-8-21-18(11-20)13-27-29(21)14-16-4-3-5-19(24)10-16/h3-13,15H,2,14H2,1H3,(H,25,26,28)
InChIKeyTZJSBBWUMBLXJA-UHFFFAOYSA-N
XLogP4.33
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.33
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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Related Compounds

(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoic acid
CID 141400499
ethyl (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoate
CID 141400528
(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]-6-methoxypyrimidine-5-carbaldehyde
CID 141400530
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
4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]pyrimidine-4,6-diamine
CID 66920497
(E)-N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide
CID 118296539
ethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate
CID 141400565
5-[(E)-ethoxyiminomethyl]-4-N-[1-[(4-fluorophenyl)methyl]indazol-5-yl]pyrimidine-4,6-diamine;4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-2-methoxyethoxyiminomethyl]pyrimidine-4,6-diamine;4-N-[1-[(4-fluorophenyl)methyl]indazol-5-yl]-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 172918873
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxyquinazolin-4-amine
CID 141314754

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate (CID 141400601) is ethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate is CCOC(=O)C=Cc1cncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1.
What is the InChIKey of ethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate?
The InChIKey is TZJSBBWUMBLXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-2-31-22(30)9-6-17-12-25-15-26-23(17)28-20-7-8-21-18(11-20)13-27-29(21)14-16-4-3-5-19(24)10-16/h3-13,15H,2,14H2,1H3,(H,25,26,28).
What are the key properties of ethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate?
ethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate has a molecular weight of 417.44 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 141400601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).