6-[5-[(1S)-1-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide

C16H13F3N8O3 — CID 166838862

IUPAC6-[5-[(1S)-1-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
SMILESC[C@H](NC(=O)c1ccnc(OC(F)(F)F)c1)c1ncnn1-c1cc(C(N)=O)ncn1
InChIInChI=1S/C16H13F3N8O3/c1-8(26-15(29)9-2-3-21-12(4-9)30-16(17,18)19)14-24-7-25-27(14)11-5-10(13(20)28)22-6-23-11/h2-8H,1H3,(H2,20,28)(H,26,29)/t8-/m0/s1
InChIKeyVNFCYPJLGABVAK-QMMMGPOBSA-N
MW422.33 g/mol
LogP0.94
Rot. Bonds6

About 6-[5-[(1S)-1-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide

6-[5-[(1S)-1-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide (PubChem CID 166838862) has the molecular formula C16H13F3N8O3 and a molecular weight of 422.33 g/mol. Its IUPAC name is 6-[5-[(1S)-1-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[5-[(1S)-1-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
PubChem CID166838862
Molecular FormulaC16H13F3N8O3
Molecular Weight422.33 g/mol
Exact Mass422.11
IUPAC Name6-[5-[(1S)-1-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
SMILESC[C@H](NC(=O)c1ccnc(OC(F)(F)F)c1)c1ncnn1-c1cc(C(N)=O)ncn1
InChIInChI=1S/C16H13F3N8O3/c1-8(26-15(29)9-2-3-21-12(4-9)30-16(17,18)19)14-24-7-25-27(14)11-5-10(13(20)28)22-6-23-11/h2-8H,1H3,(H2,20,28)(H,26,29)/t8-/m0/s1
InChIKeyVNFCYPJLGABVAK-QMMMGPOBSA-N
XLogP0.94
TPSA150.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1S)-1-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[5-[(1S)-1-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide (CID 166838862) is 6-[5-[(1S)-1-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[5-[(1S)-1-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[5-[(1S)-1-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide is C[C@H](NC(=O)c1ccnc(OC(F)(F)F)c1)c1ncnn1-c1cc(C(N)=O)ncn1.
What is the InChIKey of 6-[5-[(1S)-1-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
The InChIKey is VNFCYPJLGABVAK-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H13F3N8O3/c1-8(26-15(29)9-2-3-21-12(4-9)30-16(17,18)19)14-24-7-25-27(14)11-5-10(13(20)28)22-6-23-11/h2-8H,1H3,(H2,20,28)(H,26,29)/t8-/m0/s1.
What are the key properties of 6-[5-[(1S)-1-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide?
6-[5-[(1S)-1-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide has a molecular weight of 422.33 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1S)-1-[[2-(trifluoromethoxy)pyridine-4-carbonyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 166838862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).