5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine

C20H22F4N4OS — CID 166776103

IUPAC5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
SMILESO=S1CCCC1CNc1ncnc(N2CCCC2c2ccc(C(F)(F)F)cc2)c1F
InChIInChI=1S/C20H22F4N4OS/c21-17-18(25-11-15-3-2-10-30(15)29)26-12-27-19(17)28-9-1-4-16(28)13-5-7-14(8-6-13)20(22,23)24/h5-8,12,15-16H,1-4,9-11H2,(H,25,26,27)
InChIKeyVXQNSUGNPCYPDU-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.30
Rot. Bonds5

About 5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine

5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine (PubChem CID 166776103) has the molecular formula C20H22F4N4OS and a molecular weight of 442.48 g/mol. Its IUPAC name is 5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
PubChem CID166776103
Molecular FormulaC20H22F4N4OS
Molecular Weight442.48 g/mol
Exact Mass442.15
IUPAC Name5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
SMILESO=S1CCCC1CNc1ncnc(N2CCCC2c2ccc(C(F)(F)F)cc2)c1F
InChIInChI=1S/C20H22F4N4OS/c21-17-18(25-11-15-3-2-10-30(15)29)26-12-27-19(17)28-9-1-4-16(28)13-5-7-14(8-6-13)20(22,23)24/h5-8,12,15-16H,1-4,9-11H2,(H,25,26,27)
InChIKeyVXQNSUGNPCYPDU-UHFFFAOYSA-N
XLogP4.30
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-N-[(4-methylcyclohexyl)methyl]-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 166769432
1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one
CID 166776059
5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine
CID 166776040
6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine
CID 166776031
[4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol
CID 152812528
2-[4-[[[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide
CID 156792452
2-[1-[6-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]pyrrolidin-2-yl]-5-(trifluoromethyl)phenol
CID 166776115
6-[2-(4-ethylphenyl)pyrrolidin-1-yl]-5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine
CID 166776000
2-[4-[[[6-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156501240
5-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]-1H-pyridin-2-one
CID 148717756
2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide
CID 156511913
N-[(4-aminooxan-4-yl)methyl]-5-fluoro-6-[3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-amine
CID 166776075

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine (CID 166776103) is 5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine is O=S1CCCC1CNc1ncnc(N2CCCC2c2ccc(C(F)(F)F)cc2)c1F.
What is the InChIKey of 5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine?
The InChIKey is VXQNSUGNPCYPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4OS/c21-17-18(25-11-15-3-2-10-30(15)29)26-12-27-19(17)28-9-1-4-16(28)13-5-7-14(8-6-13)20(22,23)24/h5-8,12,15-16H,1-4,9-11H2,(H,25,26,27).
What are the key properties of 5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine?
5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine has a molecular weight of 442.48 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 166776103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).