N-[(3-chlorophenyl)methyl]-1-[4-(2-fluoroanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide

C22H21ClFN5O — CID 134799251

IUPACN-[(3-chlorophenyl)methyl]-1-[4-(2-fluoroanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)C1CCCN1c1nccc(Nc2ccccc2F)n1
InChIInChI=1S/C22H21ClFN5O/c23-16-6-3-5-15(13-16)14-26-21(30)19-9-4-12-29(19)22-25-11-10-20(28-22)27-18-8-2-1-7-17(18)24/h1-3,5-8,10-11,13,19H,4,9,12,14H2,(H,26,30)(H,25,27,28)
InChIKeyZHPSUQSADRZOCK-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.30
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-1-[4-(2-fluoroanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide

N-[(3-chlorophenyl)methyl]-1-[4-(2-fluoroanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 134799251) has the molecular formula C22H21ClFN5O and a molecular weight of 425.90 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1-[4-(2-fluoroanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1-[4-(2-fluoroanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide
PubChem CID134799251
Molecular FormulaC22H21ClFN5O
Molecular Weight425.90 g/mol
Exact Mass425.14
IUPAC NameN-[(3-chlorophenyl)methyl]-1-[4-(2-fluoroanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)C1CCCN1c1nccc(Nc2ccccc2F)n1
InChIInChI=1S/C22H21ClFN5O/c23-16-6-3-5-15(13-16)14-26-21(30)19-9-4-12-29(19)22-25-11-10-20(28-22)27-18-8-2-1-7-17(18)24/h1-3,5-8,10-11,13,19H,4,9,12,14H2,(H,26,30)(H,25,27,28)
InChIKeyZHPSUQSADRZOCK-UHFFFAOYSA-N
XLogP4.30
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(cycloheptylmethyl)pyrrolidine-2-carboxamide
CID 134800650
3-chloro-N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 134799618
N-[(3-ethoxyphenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
CID 126810226
(2S)-1-[4-(2-methoxyanilino)pyrimidin-2-yl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 134797747
(2S)-N-benzyl-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 90115301
(2S)-N-cyclopentyl-1-[4-(2-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 134796519
N-cyclopropyl-1-[4-(2-methoxyanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 134798017
1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 134799597
1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 134800218
1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone
CID 134800102
1-[4-(2-methoxyanilino)pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134795817
[(2S)-1-[4-(2-methoxyanilino)pyrimidin-2-yl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 134799523

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-1-[4-(2-fluoroanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1-[4-(2-fluoroanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 134799251) is N-[(3-chlorophenyl)methyl]-1-[4-(2-fluoroanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1-[4-(2-fluoroanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1-[4-(2-fluoroanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(Cl)c1)C1CCCN1c1nccc(Nc2ccccc2F)n1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1-[4-(2-fluoroanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is ZHPSUQSADRZOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O/c23-16-6-3-5-15(13-16)14-26-21(30)19-9-4-12-29(19)22-25-11-10-20(28-22)27-18-8-2-1-7-17(18)24/h1-3,5-8,10-11,13,19H,4,9,12,14H2,(H,26,30)(H,25,27,28).
What are the key properties of N-[(3-chlorophenyl)methyl]-1-[4-(2-fluoroanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide?
N-[(3-chlorophenyl)methyl]-1-[4-(2-fluoroanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 425.90 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-1-[4-(2-fluoroanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134799251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).