4-(2-anilino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide

C23H19ClFN5O — CID 91899264

IUPAC4-(2-anilino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C23H19ClFN5O/c1-14-11-28-23(29-17-5-3-2-4-6-17)30-21(14)16-10-20(26-13-16)22(31)27-12-15-7-8-19(25)18(24)9-15/h2-11,13,26H,12H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyZWMUMHJSDAEFRR-UHFFFAOYSA-N
MW435.89 g/mol
LogP5.25
Rot. Bonds6

About 4-(2-anilino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide

4-(2-anilino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 91899264) has the molecular formula C23H19ClFN5O and a molecular weight of 435.89 g/mol. Its IUPAC name is 4-(2-anilino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(2-anilino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
PubChem CID91899264
Molecular FormulaC23H19ClFN5O
Molecular Weight435.89 g/mol
Exact Mass435.13
IUPAC Name4-(2-anilino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C23H19ClFN5O/c1-14-11-28-23(29-17-5-3-2-4-6-17)30-21(14)16-10-20(26-13-16)22(31)27-12-15-7-8-19(25)18(24)9-15/h2-11,13,26H,12H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyZWMUMHJSDAEFRR-UHFFFAOYSA-N
XLogP5.25
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.89
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-anilino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(2-anilino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide (CID 91899264) is 4-(2-anilino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(2-anilino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(2-anilino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide is Cc1cnc(Nc2ccccc2)nc1-c1c[nH]c(C(=O)NCc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 4-(2-anilino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is ZWMUMHJSDAEFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O/c1-14-11-28-23(29-17-5-3-2-4-6-17)30-21(14)16-10-20(26-13-16)22(31)27-12-15-7-8-19(25)18(24)9-15/h2-11,13,26H,12H2,1H3,(H,27,31)(H,28,29,30).
What are the key properties of 4-(2-anilino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide?
4-(2-anilino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 435.89 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-anilino-5-methylpyrimidin-4-yl)-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 91899264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).