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

C21H25N7O3S — CID 159485376

IUPACN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-propylsulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCCCS(=O)(=O)N1Cc2cnc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2C1
InChIInChI=1S/C21H25N7O3S/c1-4-8-32(30,31)27-11-15-9-18(22-10-16(15)12-27)21(29)25-19-7-5-6-17(24-19)20-26-23-13-28(20)14(2)3/h5-7,9-10,13-14H,4,8,11-12H2,1-3H3,(H,24,25,29)
InChIKeyLXMZBOTVQCROJR-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.62
Rot. Bonds7

About 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

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 (PubChem CID 159485376) has the molecular formula C21H25N7O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-propylsulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
PubChem CID159485376
Molecular FormulaC21H25N7O3S
Molecular Weight455.54 g/mol
Exact Mass455.17
IUPAC NameN-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-propylsulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESCCCS(=O)(=O)N1Cc2cnc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2C1
InChIInChI=1S/C21H25N7O3S/c1-4-8-32(30,31)27-11-15-9-18(22-10-16(15)12-27)21(29)25-19-7-5-6-17(24-19)20-26-23-13-28(20)14(2)3/h5-7,9-10,13-14H,4,8,11-12H2,1-3H3,(H,24,25,29)
InChIKeyLXMZBOTVQCROJR-UHFFFAOYSA-N
XLogP2.62
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxamide;methane
CID 162045894
6-ethylsulfonyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide
CID 157296522
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
2-benzyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-dihydroisoindole-5-carboxamide
CID 137435793
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
ethane;molecular hydrogen;N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide
CID 142483445
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
2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 155521986
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-propylsulfonyl-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-propylsulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 159485376) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCS(=O)(=O)N1Cc2cnc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2C1.
What is the InChIKey of 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?
The InChIKey is LXMZBOTVQCROJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3S/c1-4-8-32(30,31)27-11-15-9-18(22-10-16(15)12-27)21(29)25-19-7-5-6-17(24-19)20-26-23-13-28(20)14(2)3/h5-7,9-10,13-14H,4,8,11-12H2,1-3H3,(H,24,25,29).
What are the key properties of 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?
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 has a molecular weight of 455.54 g/mol, XLogP of 2.62, 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-propylsulfonyl-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 159485376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).