N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

C21H22F3N7OS — CID 142483961

IUPACN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cn2)CN(SCCC(F)(F)F)C3)n1
InChIInChI=1S/C21H22F3N7OS/c1-13(2)31-12-26-29-19(31)16-4-3-5-18(27-16)28-20(32)17-8-14-10-30(11-15(14)9-25-17)33-7-6-21(22,23)24/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,27,28,32)
InChIKeyVVCSPOUUTDSHAR-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.48
Rot. Bonds7

About N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 142483961) has the molecular formula C21H22F3N7OS and a molecular weight of 477.52 g/mol. Its IUPAC name is N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
PubChem CID142483961
Molecular FormulaC21H22F3N7OS
Molecular Weight477.52 g/mol
Exact Mass477.16
IUPAC NameN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cn2)CN(SCCC(F)(F)F)C3)n1
InChIInChI=1S/C21H22F3N7OS/c1-13(2)31-12-26-29-19(31)16-4-3-5-18(27-16)28-20(32)17-8-14-10-30(11-15(14)9-25-17)33-7-6-21(22,23)24/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,27,28,32)
InChIKeyVVCSPOUUTDSHAR-UHFFFAOYSA-N
XLogP4.48
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-propylsulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
CID 159485376
2-benzyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide
CID 137435793
2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 155521986
6-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 142483729
7-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-2-carboxamide
CID 169227713
ethane;molecular hydrogen;N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide
CID 142483445
2-butanoyl-6-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide
CID 149483145
ethyl 2-[2-[5-methyl-2-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]-4-pyridinyl]cyclopropyl]acetate
CID 148911090
1-[2-[benzyl(methyl)amino]ethyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide
CID 154991535
N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-2-carboxamide
CID 169227714
5-bromo-N-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]pyridine-2-carboxamide
CID 135347773
N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-1-carboxamide
CID 169227716

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The IUPAC name of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 142483961) is N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.
What is the SMILES notation for N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The canonical SMILES for N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cn2)CN(SCCC(F)(F)F)C3)n1.
What is the InChIKey of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The InChIKey is VVCSPOUUTDSHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7OS/c1-13(2)31-12-26-29-19(31)16-4-3-5-18(27-16)28-20(32)17-8-14-10-30(11-15(14)9-25-17)33-7-6-21(22,23)24/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,27,28,32).
What are the key properties of N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 477.52 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 142483961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).