N-(3-chloro-4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

C19H18ClFN6O — CID 122341881

IUPACN-(3-chloro-4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)N1CCN(c2cc(-n3cccc3)ncn2)CC1
InChIInChI=1S/C19H18ClFN6O/c20-15-11-14(3-4-16(15)21)24-19(28)27-9-7-26(8-10-27)18-12-17(22-13-23-18)25-5-1-2-6-25/h1-6,11-13H,7-10H2,(H,24,28)
InChIKeyLUPXMEOQOVMQLC-UHFFFAOYSA-N
MW400.85 g/mol
LogP3.41
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

N-(3-chloro-4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 122341881) has the molecular formula C19H18ClFN6O and a molecular weight of 400.85 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID122341881
Molecular FormulaC19H18ClFN6O
Molecular Weight400.85 g/mol
Exact Mass400.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)N1CCN(c2cc(-n3cccc3)ncn2)CC1
InChIInChI=1S/C19H18ClFN6O/c20-15-11-14(3-4-16(15)21)24-19(28)27-9-7-26(8-10-27)18-12-17(22-13-23-18)25-5-1-2-6-25/h1-6,11-13H,7-10H2,(H,24,28)
InChIKeyLUPXMEOQOVMQLC-UHFFFAOYSA-N
XLogP3.41
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122341861
N-(3-chloro-4-fluorophenyl)-4-[6-(3-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53104042
N-(5-chloro-2-methoxyphenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122341864
N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921239
N-(3-chloro-4-fluorophenyl)-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 108990187
N-(4-chlorophenyl)-4-(6-pyrrol-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122341455
N-(3-chloro-4-fluorophenyl)-4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 113113365
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56919783
N-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56922523
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923
2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 71800021
4-(3-chloro-4-fluorophenyl)-N-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 113113338

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (CID 122341881) is N-(3-chloro-4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)N1CCN(c2cc(-n3cccc3)ncn2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is LUPXMEOQOVMQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O/c20-15-11-14(3-4-16(15)21)24-19(28)27-9-7-26(8-10-27)18-12-17(22-13-23-18)25-5-1-2-6-25/h1-6,11-13H,7-10H2,(H,24,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
N-(3-chloro-4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 400.85 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 122341881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).