2-(2,2-dimethylpropanoyl)-6-fluoro-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C26H29FN6O2 — CID 155157494

IUPAC2-(2,2-dimethylpropanoyl)-6-fluoro-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESC[C@@H]1CCc2nnc(-c3cccc(NC(=O)c4cc5c(cc4F)CCN(C(=O)C(C)(C)C)C5)n3)n21
InChIInChI=1S/C26H29FN6O2/c1-15-8-9-22-30-31-23(33(15)22)20-6-5-7-21(28-20)29-24(34)18-12-17-14-32(25(35)26(2,3)4)11-10-16(17)13-19(18)27/h5-7,12-13,15H,8-11,14H2,1-4H3,(H,28,29,34)/t15-/m1/s1
InChIKeyYVXSAHPQMRWIEC-OAHLLOKOSA-N
MW476.56 g/mol
LogP4.17
Rot. Bonds3

About 2-(2,2-dimethylpropanoyl)-6-fluoro-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

2-(2,2-dimethylpropanoyl)-6-fluoro-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 155157494) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyl)-6-fluoro-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyl)-6-fluoro-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID155157494
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name2-(2,2-dimethylpropanoyl)-6-fluoro-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESC[C@@H]1CCc2nnc(-c3cccc(NC(=O)c4cc5c(cc4F)CCN(C(=O)C(C)(C)C)C5)n3)n21
InChIInChI=1S/C26H29FN6O2/c1-15-8-9-22-30-31-23(33(15)22)20-6-5-7-21(28-20)29-24(34)18-12-17-14-32(25(35)26(2,3)4)11-10-16(17)13-19(18)27/h5-7,12-13,15H,8-11,14H2,1-4H3,(H,28,29,34)/t15-/m1/s1
InChIKeyYVXSAHPQMRWIEC-OAHLLOKOSA-N
XLogP4.17
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2,2-dimethylpropanoyl)-6-fluoro-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyl)-6-fluoro-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-(2,2-dimethylpropanoyl)-6-fluoro-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 155157494) is 2-(2,2-dimethylpropanoyl)-6-fluoro-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-(2,2-dimethylpropanoyl)-6-fluoro-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-(2,2-dimethylpropanoyl)-6-fluoro-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is C[C@@H]1CCc2nnc(-c3cccc(NC(=O)c4cc5c(cc4F)CCN(C(=O)C(C)(C)C)C5)n3)n21.
What is the InChIKey of 2-(2,2-dimethylpropanoyl)-6-fluoro-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is YVXSAHPQMRWIEC-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-15-8-9-22-30-31-23(33(15)22)20-6-5-7-21(28-20)29-24(34)18-12-17-14-32(25(35)26(2,3)4)11-10-16(17)13-19(18)27/h5-7,12-13,15H,8-11,14H2,1-4H3,(H,28,29,34)/t15-/m1/s1.
What are the key properties of 2-(2,2-dimethylpropanoyl)-6-fluoro-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-(2,2-dimethylpropanoyl)-6-fluoro-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 476.56 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyl)-6-fluoro-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 155157494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).