1,3-dimethyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-benzotriazole-5-carboxamide

C21H25N7O — CID 176732936

IUPAC1,3-dimethyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-benzotriazole-5-carboxamide
SMILESCN1NN(C)c2cc(C(=O)Nc3cc4[nH]c([C@H]5CCCN5C)cc4cn3)ccc21
InChIInChI=1S/C21H25N7O/c1-26-8-4-5-17(26)16-9-14-12-22-20(11-15(14)23-16)24-21(29)13-6-7-18-19(10-13)28(3)25-27(18)2/h6-7,9-12,17,23,25H,4-5,8H2,1-3H3,(H,22,24,29)/t17-/m1/s1
InChIKeyFKRPUEORVQJUGW-QGZVFWFLSA-N
MW391.48 g/mol
LogP2.89
Rot. Bonds3

About 1,3-dimethyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-benzotriazole-5-carboxamide

1,3-dimethyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-benzotriazole-5-carboxamide (PubChem CID 176732936) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 1,3-dimethyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-benzotriazole-5-carboxamide
PubChem CID176732936
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name1,3-dimethyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-benzotriazole-5-carboxamide
SMILESCN1NN(C)c2cc(C(=O)Nc3cc4[nH]c([C@H]5CCCN5C)cc4cn3)ccc21
InChIInChI=1S/C21H25N7O/c1-26-8-4-5-17(26)16-9-14-12-22-20(11-15(14)23-16)24-21(29)13-6-7-18-19(10-13)28(3)25-27(18)2/h6-7,9-12,17,23,25H,4-5,8H2,1-3H3,(H,22,24,29)/t17-/m1/s1
InChIKeyFKRPUEORVQJUGW-QGZVFWFLSA-N
XLogP2.89
TPSA79.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide
CID 178055599
3-methyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-benzoxazole-6-carboxamide
CID 176732891
1,3-dimethyl-N-[2-[(2R)-1-methylpiperidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-5-carboxamide
CID 176732937
4-[1-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]piperidin-4-yl]benzamide
CID 178055884
4-[3-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propyl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide
CID 178055933
(2,2,2-trifluoroacetyl) 5-[9-[3-methyl-6-[[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]carbamoyl]indazol-1-yl]non-1-ynyl]pyridine-2-carboxylate
CID 178181227
1-cyclopropyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-b]pyridin-6-yl]indazole-6-carboxamide
CID 176732932
6-[3-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]prop-2-ynoxy]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide
CID 178056004
ethane;1-[7-[2-fluoro-3-[4-(oxaldehydoylamino)-4-oxobutyl]phenyl]hept-6-ynyl]-3-methyl-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide
CID 178055455
N-[2-(1-ethylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]formamide
CID 178055563
2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]benzamide
CID 178055583
6-[4-[3-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperazin-1-yl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide
CID 178056057

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of 1,3-dimethyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-benzotriazole-5-carboxamide (CID 176732936) is 1,3-dimethyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for 1,3-dimethyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for 1,3-dimethyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-benzotriazole-5-carboxamide is CN1NN(C)c2cc(C(=O)Nc3cc4[nH]c([C@H]5CCCN5C)cc4cn3)ccc21.
What is the InChIKey of 1,3-dimethyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-benzotriazole-5-carboxamide?
The InChIKey is FKRPUEORVQJUGW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N7O/c1-26-8-4-5-17(26)16-9-14-12-22-20(11-15(14)23-16)24-21(29)13-6-7-18-19(10-13)28(3)25-27(18)2/h6-7,9-12,17,23,25H,4-5,8H2,1-3H3,(H,22,24,29)/t17-/m1/s1.
What are the key properties of 1,3-dimethyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-benzotriazole-5-carboxamide?
1,3-dimethyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-benzotriazole-5-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 176732936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).