N-(6-ethylpyrimidin-4-yl)-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide

C20H17F3N6O2 — CID 163621036

IUPACN-(6-ethylpyrimidin-4-yl)-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide
SMILESCCc1cc(NC(=O)c2nccnc2N2CC(Oc3cc(F)c(F)c(F)c3)C2)ncn1
InChIInChI=1S/C20H17F3N6O2/c1-2-11-5-16(27-10-26-11)28-20(30)18-19(25-4-3-24-18)29-8-13(9-29)31-12-6-14(21)17(23)15(22)7-12/h3-7,10,13H,2,8-9H2,1H3,(H,26,27,28,30)
InChIKeyHOCVCTRENWUKDU-UHFFFAOYSA-N
MW430.39 g/mol
LogP2.77
Rot. Bonds6

About N-(6-ethylpyrimidin-4-yl)-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide

N-(6-ethylpyrimidin-4-yl)-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide (PubChem CID 163621036) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is N-(6-ethylpyrimidin-4-yl)-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(6-ethylpyrimidin-4-yl)-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide
PubChem CID163621036
Molecular FormulaC20H17F3N6O2
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC NameN-(6-ethylpyrimidin-4-yl)-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide
SMILESCCc1cc(NC(=O)c2nccnc2N2CC(Oc3cc(F)c(F)c(F)c3)C2)ncn1
InChIInChI=1S/C20H17F3N6O2/c1-2-11-5-16(27-10-26-11)28-20(30)18-19(25-4-3-24-18)29-8-13(9-29)31-12-6-14(21)17(23)15(22)7-12/h3-7,10,13H,2,8-9H2,1H3,(H,26,27,28,30)
InChIKeyHOCVCTRENWUKDU-UHFFFAOYSA-N
XLogP2.77
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-cyclopropyl-3-(pyrimidin-5-ylamino)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrazine-2-carboxamide
CID 165415171
3-(4-(2-aminopyridin-4-yloxy)-3-fluorophenylamino)-N-(2,4-difluorophenyl)pyrazine-2-carboxamide
CID 16222087
6-cyclopropyl-N-(3-ethoxyphenyl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 165415117
6-cyclopropyl-N-(3-propan-2-yloxyphenyl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 165415187
6-cyclopropyl-N-(5-propan-2-yloxy-3-pyridinyl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 165415234
6-cyclopropyl-N-(6-propan-2-yloxy-2-pyridinyl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 165415283
8-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione
CID 11213437
8-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione
CID 11248591
3-[[2-[4-(2,6-difluorophenoxy)piperidin-1-yl]-2-oxoethyl]amino]-N-methylpyrazine-2-carboxamide
CID 44425975
N-[3-[[5-fluoro-2-[(6-propan-2-yloxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174656
N-[(2S)-1-methoxypropan-2-yl]-3-[4-(pyridin-2-ylamino)phenoxy]pyrazine-2-carboxamide
CID 59374193
6-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide
CID 72201440

Frequently Asked Questions

What is the IUPAC name of N-(6-ethylpyrimidin-4-yl)-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of N-(6-ethylpyrimidin-4-yl)-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide (CID 163621036) is N-(6-ethylpyrimidin-4-yl)-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-(6-ethylpyrimidin-4-yl)-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-(6-ethylpyrimidin-4-yl)-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide is CCc1cc(NC(=O)c2nccnc2N2CC(Oc3cc(F)c(F)c(F)c3)C2)ncn1.
What is the InChIKey of N-(6-ethylpyrimidin-4-yl)-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is HOCVCTRENWUKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c1-2-11-5-16(27-10-26-11)28-20(30)18-19(25-4-3-24-18)29-8-13(9-29)31-12-6-14(21)17(23)15(22)7-12/h3-7,10,13H,2,8-9H2,1H3,(H,26,27,28,30).
What are the key properties of N-(6-ethylpyrimidin-4-yl)-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide?
N-(6-ethylpyrimidin-4-yl)-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 430.39 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethylpyrimidin-4-yl)-3-[3-(3,4,5-trifluorophenoxy)azetidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 163621036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).