1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-3-(ethylamino)pyrrolidine-3-carboxamide

C22H21ClF3N7O — CID 143312955

IUPAC1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-3-(ethylamino)pyrrolidine-3-carboxamide
SMILESCCNC1(C(N)=O)CCN(c2nnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)C1
InChIInChI=1S/C22H21ClF3N7O/c1-2-29-21(19(27)34)8-10-33(12-21)20-30-18(15-7-9-28-11-16(15)23)17(31-32-20)13-3-5-14(6-4-13)22(24,25)26/h3-7,9,11,29H,2,8,10,12H2,1H3,(H2,27,34)
InChIKeyNKIZGXRMKBYMSL-UHFFFAOYSA-N
MW491.91 g/mol
LogP3.32
Rot. Bonds6

About 1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-3-(ethylamino)pyrrolidine-3-carboxamide

1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-3-(ethylamino)pyrrolidine-3-carboxamide (PubChem CID 143312955) has the molecular formula C22H21ClF3N7O and a molecular weight of 491.91 g/mol. Its IUPAC name is 1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-3-(ethylamino)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-3-(ethylamino)pyrrolidine-3-carboxamide
PubChem CID143312955
Molecular FormulaC22H21ClF3N7O
Molecular Weight491.91 g/mol
Exact Mass491.14
IUPAC Name1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-3-(ethylamino)pyrrolidine-3-carboxamide
SMILESCCNC1(C(N)=O)CCN(c2nnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)C1
InChIInChI=1S/C22H21ClF3N7O/c1-2-29-21(19(27)34)8-10-33(12-21)20-30-18(15-7-9-28-11-16(15)23)17(31-32-20)13-3-5-14(6-4-13)22(24,25)26/h3-7,9,11,29H,2,8,10,12H2,1H3,(H2,27,34)
InChIKeyNKIZGXRMKBYMSL-UHFFFAOYSA-N
XLogP3.32
TPSA109.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.91
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 71200187
1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-N-methylpiperidine-4-carboxamide
CID 71200390
[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]azetidin-3-yl] morpholine-4-carboxylate
CID 71200365
3-(3-chloro-4-pyridinyl)-5-(4,4-difluoropiperidin-1-yl)-2-[4-(trifluoromethyl)phenyl]pyrazine
CID 89365417
1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazin-1-yl]-2-ethoxyethanone
CID 143313745
N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylpropanamide
CID 24857903
(2R)-3-chloro-N-[1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-4-yl]-2-methylbutanamide
CID 143313549
N-[1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]-2-methylpropanamide
CID 71200381
[4-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]pyridazin-3-yl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 71200161
tert-butyl 3-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]oxyazetidine-1-carboxylate
CID 58851895
1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazin-1-yl]-2-(2-hydrazinylidenehydrazinyl)prop-2-en-1-one
CID 173498118
1-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]azetidin-3-amine
CID 143313238

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-3-(ethylamino)pyrrolidine-3-carboxamide?
The IUPAC name of 1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-3-(ethylamino)pyrrolidine-3-carboxamide (CID 143312955) is 1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-3-(ethylamino)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-3-(ethylamino)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-3-(ethylamino)pyrrolidine-3-carboxamide is CCNC1(C(N)=O)CCN(c2nnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)C1.
What is the InChIKey of 1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-3-(ethylamino)pyrrolidine-3-carboxamide?
The InChIKey is NKIZGXRMKBYMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N7O/c1-2-29-21(19(27)34)8-10-33(12-21)20-30-18(15-7-9-28-11-16(15)23)17(31-32-20)13-3-5-14(6-4-13)22(24,25)26/h3-7,9,11,29H,2,8,10,12H2,1H3,(H2,27,34).
What are the key properties of 1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-3-(ethylamino)pyrrolidine-3-carboxamide?
1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-3-(ethylamino)pyrrolidine-3-carboxamide has a molecular weight of 491.91 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-4-pyridinyl)-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]-3-(ethylamino)pyrrolidine-3-carboxamide is sourced from PubChem (CID 143312955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).