4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

C29H25F3N6O2 — CID 158683851

IUPAC4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESN#CC1(c2ccc(C3=Cc4c(ncnc4N4CCN(C(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)C3)cc2)CC1
InChIInChI=1S/C29H25F3N6O2/c30-29(31,32)40-23-7-5-22(6-8-23)36-27(39)38-13-11-37(12-14-38)26-24-15-20(16-25(24)34-18-35-26)19-1-3-21(4-2-19)28(17-33)9-10-28/h1-8,15,18H,9-14,16H2,(H,36,39)
InChIKeyIFMCIDAQVQPAIM-UHFFFAOYSA-N
MW546.55 g/mol
LogP5.38
Rot. Bonds5

About 4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 158683851) has the molecular formula C29H25F3N6O2 and a molecular weight of 546.55 g/mol. Its IUPAC name is 4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID158683851
Molecular FormulaC29H25F3N6O2
Molecular Weight546.55 g/mol
Exact Mass546.20
IUPAC Name4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESN#CC1(c2ccc(C3=Cc4c(ncnc4N4CCN(C(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)C3)cc2)CC1
InChIInChI=1S/C29H25F3N6O2/c30-29(31,32)40-23-7-5-22(6-8-23)36-27(39)38-13-11-37(12-14-38)26-24-15-20(16-25(24)34-18-35-26)19-1-3-21(4-2-19)28(17-33)9-10-28/h1-8,15,18H,9-14,16H2,(H,36,39)
InChIKeyIFMCIDAQVQPAIM-UHFFFAOYSA-N
XLogP5.38
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 90115039
4-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile
CID 158006379
4-[6-(2-methoxy-4-pyridinyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 160592025
N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47193651
4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 3867518
4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 118611759
4-(5-nitro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 2795845
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122444097
(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[4-(1,1-difluoroethoxy)phenyl]-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-[(4-methylphenyl)methyl]-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 157170639
4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122344063
4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122349864
4-(7H-cyclopenta[d]pyrimidin-4-yl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 159867940

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (CID 158683851) is 4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is N#CC1(c2ccc(C3=Cc4c(ncnc4N4CCN(C(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)C3)cc2)CC1.
What is the InChIKey of 4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is IFMCIDAQVQPAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O2/c30-29(31,32)40-23-7-5-22(6-8-23)36-27(39)38-13-11-37(12-14-38)26-24-15-20(16-25(24)34-18-35-26)19-1-3-21(4-2-19)28(17-33)9-10-28/h1-8,15,18H,9-14,16H2,(H,36,39).
What are the key properties of 4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 546.55 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 158683851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).