2-(prop-2-ynylamino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide

C20H20F3N5O — CID 10222800

IUPAC2-(prop-2-ynylamino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESC#CCNc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(N2CCCC2)n1
InChIInChI=1S/C20H20F3N5O/c1-2-9-24-19-26-13-16(17(27-19)28-10-3-4-11-28)18(29)25-12-14-5-7-15(8-6-14)20(21,22)23/h1,5-8,13H,3-4,9-12H2,(H,25,29)(H,24,26,27)
InChIKeyCGLNBUMGGYYNKU-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.07
Rot. Bonds6

About 2-(prop-2-ynylamino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide

2-(prop-2-ynylamino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 10222800) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 2-(prop-2-ynylamino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(prop-2-ynylamino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID10222800
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name2-(prop-2-ynylamino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESC#CCNc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(N2CCCC2)n1
InChIInChI=1S/C20H20F3N5O/c1-2-9-24-19-26-13-16(17(27-19)28-10-3-4-11-28)18(29)25-12-14-5-7-15(8-6-14)20(21,22)23/h1,5-8,13H,3-4,9-12H2,(H,25,29)(H,24,26,27)
InChIKeyCGLNBUMGGYYNKU-UHFFFAOYSA-N
XLogP3.07
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-fluorophenyl)ethoxy]-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 70143754
2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 76514442
N-[(4-methoxyphenyl)methyl]-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360383
4-methyl-N-[(4-methylphenyl)methyl]-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 66505324
1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 55740451
2-methyl-2-(2-oxoazetidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 1495534
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(trifluoromethyl)benzamide
CID 53149086
2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 84576958
N-[(4-fluorophenyl)methyl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 55755699
3-hydroxy-1-methyl-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 71548055
4-(prop-2-ynylsulfamoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 33322312
N-[(4-methoxyphenyl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 53080240

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-ynylamino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(prop-2-ynylamino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (CID 10222800) is 2-(prop-2-ynylamino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(prop-2-ynylamino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(prop-2-ynylamino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is C#CCNc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(N2CCCC2)n1.
What is the InChIKey of 2-(prop-2-ynylamino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is CGLNBUMGGYYNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-2-9-24-19-26-13-16(17(27-19)28-10-3-4-11-28)18(29)25-12-14-5-7-15(8-6-14)20(21,22)23/h1,5-8,13H,3-4,9-12H2,(H,25,29)(H,24,26,27).
What are the key properties of 2-(prop-2-ynylamino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
2-(prop-2-ynylamino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 403.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-ynylamino)-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 10222800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).