(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid

C22H18FN5O2 — CID 141400540

IUPAC(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid
SMILESCc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=C/C(=O)O
InChIInChI=1S/C22H18FN5O2/c1-14-19(6-8-21(29)30)22(25-13-24-14)27-18-5-7-20-16(10-18)11-26-28(20)12-15-3-2-4-17(23)9-15/h2-11,13H,12H2,1H3,(H,29,30)(H,24,25,27)/b8-6+
InChIKeyJWGGVQRGSGNOSZ-SOFGYWHQSA-N
MW403.42 g/mol
LogP4.16
Rot. Bonds6

About (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid

(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid (PubChem CID 141400540) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid
PubChem CID141400540
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC Name(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid
SMILESCc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=C/C(=O)O
InChIInChI=1S/C22H18FN5O2/c1-14-19(6-8-21(29)30)22(25-13-24-14)27-18-5-7-20-16(10-18)11-26-28(20)12-15-3-2-4-17(23)9-15/h2-11,13H,12H2,1H3,(H,29,30)(H,24,25,27)/b8-6+
InChIKeyJWGGVQRGSGNOSZ-SOFGYWHQSA-N
XLogP4.16
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 54.16
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 (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]pyrimidin-5-yl]prop-2-enoic acid
CID 141400499
4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methoxypyrimidine-5-carbaldehyde
CID 141400530
(NZ)-N-[[4-amino-6-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]methylidene]hydroxylamine
CID 59011847
ethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate
CID 141400601
(E)-N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide
CID 118296539
4-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-[[(4-methoxyphenyl)hydrazinylidene]methyl]pyrimidine-4,6-diamine
CID 66920497
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxyquinazolin-4-amine
CID 141314754
4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-N-(5-formyl-1,3-thiazol-2-yl)pyrimidine-5-carboxamide
CID 141400546
tert-butyl N-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]prop-2-enyl]carbamate
CID 66623664
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-phenylthieno[3,2-d]pyrimidin-4-amine
CID 102082848
7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid
CID 141400532

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid (CID 141400540) is (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid is Cc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is JWGGVQRGSGNOSZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-14-19(6-8-21(29)30)22(25-13-24-14)27-18-5-7-20-16(10-18)11-26-28(20)12-15-3-2-4-17(23)9-15/h2-11,13H,12H2,1H3,(H,29,30)(H,24,25,27)/b8-6+.
What are the key properties of (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid?
(E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 403.42 g/mol, XLogP of 4.16, 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]-6-methylpyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 141400540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).