N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide;methanamine

C22H24ClF3N6O — CID 165408203

IUPACN-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide;methanamine
SMILESCN.N#CC1(C(=O)NCc2cnc(-c3ccc(Cl)c(C(F)(F)F)c3)nc2N2CCCC2)CC1
InChIInChI=1S/C21H19ClF3N5O.CH5N/c22-16-4-3-13(9-15(16)21(23,24)25)17-27-10-14(18(29-17)30-7-1-2-8-30)11-28-19(31)20(12-26)5-6-20;1-2/h3-4,9-10H,1-2,5-8,11H2,(H,28,31);2H2,1H3
InChIKeyNREPCIXQMWPTDB-UHFFFAOYSA-N
MW480.92 g/mol
LogP3.91
Rot. Bonds5

About N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide;methanamine

N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide;methanamine (PubChem CID 165408203) has the molecular formula C22H24ClF3N6O and a molecular weight of 480.92 g/mol. Its IUPAC name is N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide;methanamine.

Molecular Properties

Compound NameN-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide;methanamine
PubChem CID165408203
Molecular FormulaC22H24ClF3N6O
Molecular Weight480.92 g/mol
Exact Mass480.17
IUPAC NameN-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide;methanamine
SMILESCN.N#CC1(C(=O)NCc2cnc(-c3ccc(Cl)c(C(F)(F)F)c3)nc2N2CCCC2)CC1
InChIInChI=1S/C21H19ClF3N5O.CH5N/c22-16-4-3-13(9-15(16)21(23,24)25)17-27-10-14(18(29-17)30-7-1-2-8-30)11-28-19(31)20(12-26)5-6-20;1-2/h3-4,9-10H,1-2,5-8,11H2,(H,28,31);2H2,1H3
InChIKeyNREPCIXQMWPTDB-UHFFFAOYSA-N
XLogP3.91
TPSA107.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide;methanamine?
The IUPAC name of N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide;methanamine (CID 165408203) is N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide;methanamine.
What is the SMILES notation for N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide;methanamine?
The canonical SMILES for N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide;methanamine is CN.N#CC1(C(=O)NCc2cnc(-c3ccc(Cl)c(C(F)(F)F)c3)nc2N2CCCC2)CC1.
What is the InChIKey of N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide;methanamine?
The InChIKey is NREPCIXQMWPTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O.CH5N/c22-16-4-3-13(9-15(16)21(23,24)25)17-27-10-14(18(29-17)30-7-1-2-8-30)11-28-19(31)20(12-26)5-6-20;1-2/h3-4,9-10H,1-2,5-8,11H2,(H,28,31);2H2,1H3.
What are the key properties of N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide;methanamine?
N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide;methanamine has a molecular weight of 480.92 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrrolidin-1-ylpyrimidin-5-yl]methyl]-1-cyanocyclopropane-1-carboxamide;methanamine is sourced from PubChem (CID 165408203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).