2-[[2-(cyclopropylamino)pyrimidin-4-yl]methylsulfanyl]-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C21H18F3N5O2S — CID 118249997

IUPAC2-[[2-(cyclopropylamino)pyrimidin-4-yl]methylsulfanyl]-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)c1cccnc1SCc1ccnc(NC2CC2)n1
InChIInChI=1S/C21H18F3N5O2S/c22-21(23,24)31-16-4-1-3-14(11-16)27-18(30)17-5-2-9-25-19(17)32-12-15-8-10-26-20(29-15)28-13-6-7-13/h1-5,8-11,13H,6-7,12H2,(H,27,30)(H,26,28,29)
InChIKeyDFHFAEZFMAFEAK-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.89
Rot. Bonds8

About 2-[[2-(cyclopropylamino)pyrimidin-4-yl]methylsulfanyl]-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

2-[[2-(cyclopropylamino)pyrimidin-4-yl]methylsulfanyl]-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118249997) has the molecular formula C21H18F3N5O2S and a molecular weight of 461.47 g/mol. Its IUPAC name is 2-[[2-(cyclopropylamino)pyrimidin-4-yl]methylsulfanyl]-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(cyclopropylamino)pyrimidin-4-yl]methylsulfanyl]-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118249997
Molecular FormulaC21H18F3N5O2S
Molecular Weight461.47 g/mol
Exact Mass461.11
IUPAC Name2-[[2-(cyclopropylamino)pyrimidin-4-yl]methylsulfanyl]-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)c1cccnc1SCc1ccnc(NC2CC2)n1
InChIInChI=1S/C21H18F3N5O2S/c22-21(23,24)31-16-4-1-3-14(11-16)27-18(30)17-5-2-9-25-19(17)32-12-15-8-10-26-20(29-15)28-13-6-7-13/h1-5,8-11,13H,6-7,12H2,(H,27,30)(H,26,28,29)
InChIKeyDFHFAEZFMAFEAK-UHFFFAOYSA-N
XLogP4.89
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-ethylphenyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide
CID 18288969
potassium 2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylpyridine-3-carboxylate
CID 72703945
2-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(3-methylphenyl)pyridine-3-carboxamide
CID 67160347
2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 10458018
N-(3-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093989
N-(3-phenoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093756
2-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(4-methoxyphenyl)pyridine-3-carboxamide
CID 67160270
2-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23151005
2-[(2-aminopyrimidin-4-yl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide
CID 67160606
2-[(2-amino-4-pyridinyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 23151100
ethyl 3-[[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate
CID 34068599
2-(cyclohexylamino)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23632911

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropylamino)pyrimidin-4-yl]methylsulfanyl]-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[2-(cyclopropylamino)pyrimidin-4-yl]methylsulfanyl]-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118249997) is 2-[[2-(cyclopropylamino)pyrimidin-4-yl]methylsulfanyl]-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-(cyclopropylamino)pyrimidin-4-yl]methylsulfanyl]-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-(cyclopropylamino)pyrimidin-4-yl]methylsulfanyl]-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is O=C(Nc1cccc(OC(F)(F)F)c1)c1cccnc1SCc1ccnc(NC2CC2)n1.
What is the InChIKey of 2-[[2-(cyclopropylamino)pyrimidin-4-yl]methylsulfanyl]-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is DFHFAEZFMAFEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2S/c22-21(23,24)31-16-4-1-3-14(11-16)27-18(30)17-5-2-9-25-19(17)32-12-15-8-10-26-20(29-15)28-13-6-7-13/h1-5,8-11,13H,6-7,12H2,(H,27,30)(H,26,28,29).
What are the key properties of 2-[[2-(cyclopropylamino)pyrimidin-4-yl]methylsulfanyl]-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
2-[[2-(cyclopropylamino)pyrimidin-4-yl]methylsulfanyl]-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 461.47 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropylamino)pyrimidin-4-yl]methylsulfanyl]-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118249997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).