1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one

C26H31F4N5O — CID 166776059

IUPAC1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one
SMILESO=C1CCC(CNc2ncnc(N3CCCC3c3ccc(C(F)(F)F)cc3)c2F)CN1C1CCCC1
InChIInChI=1S/C26H31F4N5O/c27-23-24(31-14-17-7-12-22(36)35(15-17)20-4-1-2-5-20)32-16-33-25(23)34-13-3-6-21(34)18-8-10-19(11-9-18)26(28,29)30/h8-11,16-17,20-21H,1-7,12-15H2,(H,31,32,33)
InChIKeyPXCXGFDVVLODNX-UHFFFAOYSA-N
MW505.56 g/mol
LogP5.57
Rot. Bonds6

About 1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one

1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one (PubChem CID 166776059) has the molecular formula C26H31F4N5O and a molecular weight of 505.56 g/mol. Its IUPAC name is 1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one
PubChem CID166776059
Molecular FormulaC26H31F4N5O
Molecular Weight505.56 g/mol
Exact Mass505.25
IUPAC Name1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one
SMILESO=C1CCC(CNc2ncnc(N3CCCC3c3ccc(C(F)(F)F)cc3)c2F)CN1C1CCCC1
InChIInChI=1S/C26H31F4N5O/c27-23-24(31-14-17-7-12-22(36)35(15-17)20-4-1-2-5-20)32-16-33-25(23)34-13-3-6-21(34)18-8-10-19(11-9-18)26(28,29)30/h8-11,16-17,20-21H,1-7,12-15H2,(H,31,32,33)
InChIKeyPXCXGFDVVLODNX-UHFFFAOYSA-N
XLogP5.57
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 55.57
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
5-fluoro-N-[(1-oxothiolan-2-yl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine
CID 166776103
5-fluoro-N-[(1-fluorocyclohexyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidin-4-amine
CID 166776040
2-[4-[[[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide
CID 156792452
6-[(2R)-2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-N-[(1-propylcyclobutyl)methyl]pyrimidin-4-amine
CID 166776031
5-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]-1H-pyridin-2-one
CID 148717756
[4-[2-[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]ethyl]phenyl]methanol
CID 152812528
2-[4-[[[6-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156501240
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-[(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 1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one?
The IUPAC name of 1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one (CID 166776059) is 1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one.
What is the SMILES notation for 1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one?
The canonical SMILES for 1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one is O=C1CCC(CNc2ncnc(N3CCCC3c3ccc(C(F)(F)F)cc3)c2F)CN1C1CCCC1.
What is the InChIKey of 1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one?
The InChIKey is PXCXGFDVVLODNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4N5O/c27-23-24(31-14-17-7-12-22(36)35(15-17)20-4-1-2-5-20)32-16-33-25(23)34-13-3-6-21(34)18-8-10-19(11-9-18)26(28,29)30/h8-11,16-17,20-21H,1-7,12-15H2,(H,31,32,33).
What are the key properties of 1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one?
1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one has a molecular weight of 505.56 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-5-[[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-2-one is sourced from PubChem (CID 166776059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).