1-[2-(2-chloro-4-fluoroanilino)-5-methoxypyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]pyrrole-3-carboxamide

C24H21ClFN5O3 — CID 175501745

IUPAC1-[2-(2-chloro-4-fluoroanilino)-5-methoxypyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]pyrrole-3-carboxamide
SMILESCOc1cnc(Nc2ccc(F)cc2Cl)nc1-n1ccc(C(=O)NCCc2ccccc2O)c1
InChIInChI=1S/C24H21ClFN5O3/c1-34-21-13-28-24(29-19-7-6-17(26)12-18(19)25)30-22(21)31-11-9-16(14-31)23(33)27-10-8-15-4-2-3-5-20(15)32/h2-7,9,11-14,32H,8,10H2,1H3,(H,27,33)(H,28,29,30)
InChIKeyAHMCQWYMCMUWJU-UHFFFAOYSA-N
MW481.92 g/mol
LogP4.49
Rot. Bonds8

About 1-[2-(2-chloro-4-fluoroanilino)-5-methoxypyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]pyrrole-3-carboxamide

1-[2-(2-chloro-4-fluoroanilino)-5-methoxypyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]pyrrole-3-carboxamide (PubChem CID 175501745) has the molecular formula C24H21ClFN5O3 and a molecular weight of 481.92 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluoroanilino)-5-methoxypyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluoroanilino)-5-methoxypyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]pyrrole-3-carboxamide
PubChem CID175501745
Molecular FormulaC24H21ClFN5O3
Molecular Weight481.92 g/mol
Exact Mass481.13
IUPAC Name1-[2-(2-chloro-4-fluoroanilino)-5-methoxypyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]pyrrole-3-carboxamide
SMILESCOc1cnc(Nc2ccc(F)cc2Cl)nc1-n1ccc(C(=O)NCCc2ccccc2O)c1
InChIInChI=1S/C24H21ClFN5O3/c1-34-21-13-28-24(29-19-7-6-17(26)12-18(19)25)30-22(21)31-11-9-16(14-31)23(33)27-10-8-15-4-2-3-5-20(15)32/h2-7,9,11-14,32H,8,10H2,1H3,(H,27,33)(H,28,29,30)
InChIKeyAHMCQWYMCMUWJU-UHFFFAOYSA-N
XLogP4.49
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(2-aminophenyl)ethyl]-1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]pyrazole-4-carboxamide
CID 175501776
2-(2,4-difluoroanilino)-N-[(2-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 109257864
N-[2-(2-hydroxyphenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 110605237
2-chloro-5-fluoro-N-[2-(2-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 103891624
2-(2-methoxy-5-methylanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
CID 109260242
N-[2-(3-chlorophenyl)ethyl]-2-(2-methoxyanilino)pyrimidine-5-carboxamide
CID 109264776
2-[(2-fluorophenyl)methylamino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
CID 109257016
2-(2-fluoroanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109308648
2-(3-fluoroanilino)-N-[2-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 109172768
6-(5-chloro-2-methoxyanilino)-N-[2-(2-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 109158583
1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 112976999
N-[2-(5-fluoro-2-methoxyphenyl)ethyl]-4-pyrrol-1-ylbenzamide
CID 110795185

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluoroanilino)-5-methoxypyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]pyrrole-3-carboxamide?
The IUPAC name of 1-[2-(2-chloro-4-fluoroanilino)-5-methoxypyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]pyrrole-3-carboxamide (CID 175501745) is 1-[2-(2-chloro-4-fluoroanilino)-5-methoxypyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-(2-chloro-4-fluoroanilino)-5-methoxypyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-[2-(2-chloro-4-fluoroanilino)-5-methoxypyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]pyrrole-3-carboxamide is COc1cnc(Nc2ccc(F)cc2Cl)nc1-n1ccc(C(=O)NCCc2ccccc2O)c1.
What is the InChIKey of 1-[2-(2-chloro-4-fluoroanilino)-5-methoxypyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]pyrrole-3-carboxamide?
The InChIKey is AHMCQWYMCMUWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O3/c1-34-21-13-28-24(29-19-7-6-17(26)12-18(19)25)30-22(21)31-11-9-16(14-31)23(33)27-10-8-15-4-2-3-5-20(15)32/h2-7,9,11-14,32H,8,10H2,1H3,(H,27,33)(H,28,29,30).
What are the key properties of 1-[2-(2-chloro-4-fluoroanilino)-5-methoxypyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]pyrrole-3-carboxamide?
1-[2-(2-chloro-4-fluoroanilino)-5-methoxypyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]pyrrole-3-carboxamide has a molecular weight of 481.92 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluoroanilino)-5-methoxypyrimidin-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 175501745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).