3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide

C23H17F5N6O2 — CID 164792434

IUPAC3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(C2(C#N)CC2)c1)c1nccnc1-c1ncc(OC(F)F)cn1
InChIInChI=1S/C23H17F5N6O2/c1-12(17-18(31-5-4-30-17)19-32-9-16(10-33-19)36-21(24)25)34-20(35)13-6-14(22(11-29)2-3-22)8-15(7-13)23(26,27)28/h4-10,12,21H,2-3H2,1H3,(H,34,35)
InChIKeyKMSCPZTXZGAAOX-UHFFFAOYSA-N
MW504.42 g/mol
LogP4.60
Rot. Bonds7

About 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide

3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 164792434) has the molecular formula C23H17F5N6O2 and a molecular weight of 504.42 g/mol. Its IUPAC name is 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
PubChem CID164792434
Molecular FormulaC23H17F5N6O2
Molecular Weight504.42 g/mol
Exact Mass504.13
IUPAC Name3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(C2(C#N)CC2)c1)c1nccnc1-c1ncc(OC(F)F)cn1
InChIInChI=1S/C23H17F5N6O2/c1-12(17-18(31-5-4-30-17)19-32-9-16(10-33-19)36-21(24)25)34-20(35)13-6-14(22(11-29)2-3-22)8-15(7-13)23(26,27)28/h4-10,12,21H,2-3H2,1H3,(H,34,35)
InChIKeyKMSCPZTXZGAAOX-UHFFFAOYSA-N
XLogP4.60
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide (CID 164792434) is 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide is CC(NC(=O)c1cc(C(F)(F)F)cc(C2(C#N)CC2)c1)c1nccnc1-c1ncc(OC(F)F)cn1.
What is the InChIKey of 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is KMSCPZTXZGAAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N6O2/c1-12(17-18(31-5-4-30-17)19-32-9-16(10-33-19)36-21(24)25)34-20(35)13-6-14(22(11-29)2-3-22)8-15(7-13)23(26,27)28/h4-10,12,21H,2-3H2,1H3,(H,34,35).
What are the key properties of 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide?
3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 504.42 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyanocyclopropyl)-N-[1-[3-[5-(difluoromethoxy)pyrimidin-2-yl]pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 164792434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).