4-fluoro-4-(fluoromethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C17H16F5N5O — CID 123228432

IUPAC4-fluoro-4-(fluoromethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)C1CC(F)(CF)CN1
InChIInChI=1S/C17H16F5N5O/c18-7-16(19)4-13(25-8-16)15(28)24-6-11-3-12(27-9-26-11)10-1-2-14(23-5-10)17(20,21)22/h1-3,5,9,13,25H,4,6-8H2,(H,24,28)
InChIKeyKQLVZMVJBMQWCM-UHFFFAOYSA-N
MW401.34 g/mol
LogP2.21
Rot. Bonds5

About 4-fluoro-4-(fluoromethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

4-fluoro-4-(fluoromethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 123228432) has the molecular formula C17H16F5N5O and a molecular weight of 401.34 g/mol. Its IUPAC name is 4-fluoro-4-(fluoromethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-4-(fluoromethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID123228432
Molecular FormulaC17H16F5N5O
Molecular Weight401.34 g/mol
Exact Mass401.13
IUPAC Name4-fluoro-4-(fluoromethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)C1CC(F)(CF)CN1
InChIInChI=1S/C17H16F5N5O/c18-7-16(19)4-13(25-8-16)15(28)24-6-11-3-12(27-9-26-11)10-1-2-14(23-5-10)17(20,21)22/h1-3,5,9,13,25H,4,6-8H2,(H,24,28)
InChIKeyKQLVZMVJBMQWCM-UHFFFAOYSA-N
XLogP2.21
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(6S)-2,2-difluoro-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 158025716
4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008042
4-hydroxy-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 123512365
(2S)-1-(4-fluorophenyl)sulfonyl-4,4-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019992
(2S,3R)-3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 122439717
2-amino-2,2-dideuterio-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide
CID 118222658
(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118019886
1-(4-fluorophenyl)sulfonyl-4-methyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]azetidine-2-carboxamide
CID 123960896
1-[(2S)-azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 160986541
4-fluoro-1-(4-fluorophenyl)sulfanyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 144826124
(1R,3S,4S)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 118019610
(2S,4R)-4-fluoro-N-[[5-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 122439672

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(fluoromethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-fluoro-4-(fluoromethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 123228432) is 4-fluoro-4-(fluoromethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-fluoro-4-(fluoromethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-fluoro-4-(fluoromethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)C1CC(F)(CF)CN1.
What is the InChIKey of 4-fluoro-4-(fluoromethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is KQLVZMVJBMQWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N5O/c18-7-16(19)4-13(25-8-16)15(28)24-6-11-3-12(27-9-26-11)10-1-2-14(23-5-10)17(20,21)22/h1-3,5,9,13,25H,4,6-8H2,(H,24,28).
What are the key properties of 4-fluoro-4-(fluoromethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
4-fluoro-4-(fluoromethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 401.34 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(fluoromethyl)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123228432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).