4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

C24H20ClF2N5O2 — CID 59837989

IUPAC4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)NCc2ccc(F)cc2)c(C)c1-c1nc(Nc2ccc(Cl)cc2F)ncc1O
InChIInChI=1S/C24H20ClF2N5O2/c1-12-20(13(2)30-21(12)23(34)28-10-14-3-6-16(26)7-4-14)22-19(33)11-29-24(32-22)31-18-8-5-15(25)9-17(18)27/h3-9,11,30,33H,10H2,1-2H3,(H,28,34)(H,29,31,32)
InChIKeySPRBYTSAHQAMRV-UHFFFAOYSA-N
MW483.91 g/mol
LogP5.40
Rot. Bonds6

About 4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 59837989) has the molecular formula C24H20ClF2N5O2 and a molecular weight of 483.91 g/mol. Its IUPAC name is 4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID59837989
Molecular FormulaC24H20ClF2N5O2
Molecular Weight483.91 g/mol
Exact Mass483.13
IUPAC Name4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)NCc2ccc(F)cc2)c(C)c1-c1nc(Nc2ccc(Cl)cc2F)ncc1O
InChIInChI=1S/C24H20ClF2N5O2/c1-12-20(13(2)30-21(12)23(34)28-10-14-3-6-16(26)7-4-14)22-19(33)11-29-24(32-22)31-18-8-5-15(25)9-17(18)27/h3-9,11,30,33H,10H2,1-2H3,(H,28,34)(H,29,31,32)
InChIKeySPRBYTSAHQAMRV-UHFFFAOYSA-N
XLogP5.40
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.91
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide (CID 59837989) is 4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)NCc2ccc(F)cc2)c(C)c1-c1nc(Nc2ccc(Cl)cc2F)ncc1O.
What is the InChIKey of 4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is SPRBYTSAHQAMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2N5O2/c1-12-20(13(2)30-21(12)23(34)28-10-14-3-6-16(26)7-4-14)22-19(33)11-29-24(32-22)31-18-8-5-15(25)9-17(18)27/h3-9,11,30,33H,10H2,1-2H3,(H,28,34)(H,29,31,32).
What are the key properties of 4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide?
4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 483.91 g/mol, XLogP of 5.40, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-2-fluoroanilino)-5-hydroxypyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 59837989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).