1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-(ethylamino)azetidine-3-carboxamide

C22H20ClF3N6O — CID 44576715

IUPAC1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-(ethylamino)azetidine-3-carboxamide
SMILESCCNC1(C(N)=O)CN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccnc(Cl)c3)n2)C1
InChIInChI=1S/C22H20ClF3N6O/c1-2-30-21(20(27)33)11-32(12-21)17-10-29-18(13-3-5-15(6-4-13)22(24,25)26)19(31-17)14-7-8-28-16(23)9-14/h3-10,30H,2,11-12H2,1H3,(H2,27,33)
InChIKeyYSPBHPREQBXDKT-UHFFFAOYSA-N
MW476.89 g/mol
LogP3.53
Rot. Bonds6

About 1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-(ethylamino)azetidine-3-carboxamide

1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-(ethylamino)azetidine-3-carboxamide (PubChem CID 44576715) has the molecular formula C22H20ClF3N6O and a molecular weight of 476.89 g/mol. Its IUPAC name is 1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-(ethylamino)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-(ethylamino)azetidine-3-carboxamide
PubChem CID44576715
Molecular FormulaC22H20ClF3N6O
Molecular Weight476.89 g/mol
Exact Mass476.13
IUPAC Name1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-(ethylamino)azetidine-3-carboxamide
SMILESCCNC1(C(N)=O)CN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccnc(Cl)c3)n2)C1
InChIInChI=1S/C22H20ClF3N6O/c1-2-30-21(20(27)33)11-32(12-21)17-10-29-18(13-3-5-15(6-4-13)22(24,25)26)19(31-17)14-7-8-28-16(23)9-14/h3-10,30H,2,11-12H2,1H3,(H2,27,33)
InChIKeyYSPBHPREQBXDKT-UHFFFAOYSA-N
XLogP3.53
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-(ethylamino)azetidine-3-carboxamide?
The IUPAC name of 1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-(ethylamino)azetidine-3-carboxamide (CID 44576715) is 1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-(ethylamino)azetidine-3-carboxamide.
What is the SMILES notation for 1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-(ethylamino)azetidine-3-carboxamide?
The canonical SMILES for 1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-(ethylamino)azetidine-3-carboxamide is CCNC1(C(N)=O)CN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccnc(Cl)c3)n2)C1.
What is the InChIKey of 1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-(ethylamino)azetidine-3-carboxamide?
The InChIKey is YSPBHPREQBXDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N6O/c1-2-30-21(20(27)33)11-32(12-21)17-10-29-18(13-3-5-15(6-4-13)22(24,25)26)19(31-17)14-7-8-28-16(23)9-14/h3-10,30H,2,11-12H2,1H3,(H2,27,33).
What are the key properties of 1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-(ethylamino)azetidine-3-carboxamide?
1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-(ethylamino)azetidine-3-carboxamide has a molecular weight of 476.89 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-3-(ethylamino)azetidine-3-carboxamide is sourced from PubChem (CID 44576715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).