[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(1H-pyrrol-3-yl)methanone

C25H20FN7O — CID 10275880

IUPAC[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)n1nnc(-c2ccc(F)cc2)c1-c1ccnc(NCCc2ccccc2)n1
InChIInChI=1S/C25H20FN7O/c26-20-8-6-18(7-9-20)22-23(33(32-31-22)24(34)19-11-13-27-16-19)21-12-15-29-25(30-21)28-14-10-17-4-2-1-3-5-17/h1-9,11-13,15-16,27H,10,14H2,(H,28,29,30)
InChIKeyDBRFKQZWNGPRHB-UHFFFAOYSA-N
MW453.48 g/mol
LogP4.21
Rot. Bonds7

About [4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(1H-pyrrol-3-yl)methanone

[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(1H-pyrrol-3-yl)methanone (PubChem CID 10275880) has the molecular formula C25H20FN7O and a molecular weight of 453.48 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(1H-pyrrol-3-yl)methanone
PubChem CID10275880
Molecular FormulaC25H20FN7O
Molecular Weight453.48 g/mol
Exact Mass453.17
IUPAC Name[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)n1nnc(-c2ccc(F)cc2)c1-c1ccnc(NCCc2ccccc2)n1
InChIInChI=1S/C25H20FN7O/c26-20-8-6-18(7-9-20)22-23(33(32-31-22)24(34)19-11-13-27-16-19)21-12-15-29-25(30-21)28-14-10-17-4-2-1-3-5-17/h1-9,11-13,15-16,27H,10,14H2,(H,28,29,30)
InChIKeyDBRFKQZWNGPRHB-UHFFFAOYSA-N
XLogP4.21
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4-chlorophenyl)-[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]methanone
CID 10278574
[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(furan-2-yl)methanone
CID 10226096
[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(oxolan-2-yl)methanone
CID 10139304
4-[3-(2-ethoxyethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine
CID 10181225
N-(4-fluorophenyl)-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109307799
N-(4-fluorophenyl)-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308419
2-[2-(4-fluorophenyl)ethylamino]-N-prop-2-enylpyrimidine-4-carboxamide
CID 109296149
4-[5-(1-benzofuran-2-yl)-2-(4-fluorophenyl)-1H-imidazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine
CID 70104293
N-(4-chlorophenyl)-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109307802
N-[2-(4-aminophenyl)ethyl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine;molecular hydrogen
CID 157054344
2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carbothioamide
CID 107546230
methyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate
CID 10117476

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(1H-pyrrol-3-yl)methanone?
The IUPAC name of [4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(1H-pyrrol-3-yl)methanone (CID 10275880) is [4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(1H-pyrrol-3-yl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(1H-pyrrol-3-yl)methanone is O=C(c1cc[nH]c1)n1nnc(-c2ccc(F)cc2)c1-c1ccnc(NCCc2ccccc2)n1.
What is the InChIKey of [4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(1H-pyrrol-3-yl)methanone?
The InChIKey is DBRFKQZWNGPRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O/c26-20-8-6-18(7-9-20)22-23(33(32-31-22)24(34)19-11-13-27-16-19)21-12-15-29-25(30-21)28-14-10-17-4-2-1-3-5-17/h1-9,11-13,15-16,27H,10,14H2,(H,28,29,30).
What are the key properties of [4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(1H-pyrrol-3-yl)methanone?
[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(1H-pyrrol-3-yl)methanone has a molecular weight of 453.48 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 10275880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).