6-fluoro-2-(2-hydroxy-2-methylpropanoyl)-N-[6-[(5S)-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

C25H27FN6O3 — CID 155157405

IUPAC6-fluoro-2-(2-hydroxy-2-methylpropanoyl)-N-[6-[(5S)-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)O)C5)n3)n21
InChIInChI=1S/C25H27FN6O3/c1-14-7-8-21-29-30-22(32(14)21)19-5-4-6-20(27-19)28-23(33)17-11-16-13-31(24(34)25(2,3)35)10-9-15(16)12-18(17)26/h4-6,11-12,14,35H,7-10,13H2,1-3H3,(H,27,28,33)/t14-/m0/s1
InChIKeyPLPAIAKALBDQHW-AWEZNQCLSA-N
MW478.53 g/mol
LogP2.89
Rot. Bonds4

About 6-fluoro-2-(2-hydroxy-2-methylpropanoyl)-N-[6-[(5S)-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

6-fluoro-2-(2-hydroxy-2-methylpropanoyl)-N-[6-[(5S)-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 155157405) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is 6-fluoro-2-(2-hydroxy-2-methylpropanoyl)-N-[6-[(5S)-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 Name6-fluoro-2-(2-hydroxy-2-methylpropanoyl)-N-[6-[(5S)-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 CID155157405
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Name6-fluoro-2-(2-hydroxy-2-methylpropanoyl)-N-[6-[(5S)-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)O)C5)n3)n21
InChIInChI=1S/C25H27FN6O3/c1-14-7-8-21-29-30-22(32(14)21)19-5-4-6-20(27-19)28-23(33)17-11-16-13-31(24(34)25(2,3)35)10-9-15(16)12-18(17)26/h4-6,11-12,14,35H,7-10,13H2,1-3H3,(H,27,28,33)/t14-/m0/s1
InChIKeyPLPAIAKALBDQHW-AWEZNQCLSA-N
XLogP2.89
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-2-(2-hydroxy-2-methylpropanoyl)-N-[6-[(5S)-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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Related Compounds

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
2-N-ethyl-6-fluoro-7-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide
CID 155157745
2,2,2-trifluoroethyl 6-fluoro-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155157577
6-fluoro-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-2-pyridin-2-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157865
cyclopentyl 6-methoxy-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155157580
7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylic acid
CID 155143548
propyl 6-methoxy-7-[[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158223344
7-N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-2-N-ethyl-6-fluoro-3,4-dihydro-1H-isoquinoline-2,7-dicarboxamide
CID 155157955
6-(cyclopentanecarbonyl)-N-[6-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide
CID 155700768
N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(3-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155157867
6-[(3S)-3-hydroxybutanoyl]-N-[6-[(5R)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide
CID 155157376
6-cyclopropyl-N-[6-[(5S)-5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide
CID 155157592

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(2-hydroxy-2-methylpropanoyl)-N-[6-[(5S)-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 6-fluoro-2-(2-hydroxy-2-methylpropanoyl)-N-[6-[(5S)-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 155157405) is 6-fluoro-2-(2-hydroxy-2-methylpropanoyl)-N-[6-[(5S)-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 6-fluoro-2-(2-hydroxy-2-methylpropanoyl)-N-[6-[(5S)-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 6-fluoro-2-(2-hydroxy-2-methylpropanoyl)-N-[6-[(5S)-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)O)C5)n3)n21.
What is the InChIKey of 6-fluoro-2-(2-hydroxy-2-methylpropanoyl)-N-[6-[(5S)-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 PLPAIAKALBDQHW-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-14-7-8-21-29-30-22(32(14)21)19-5-4-6-20(27-19)28-23(33)17-11-16-13-31(24(34)25(2,3)35)10-9-15(16)12-18(17)26/h4-6,11-12,14,35H,7-10,13H2,1-3H3,(H,27,28,33)/t14-/m0/s1.
What are the key properties of 6-fluoro-2-(2-hydroxy-2-methylpropanoyl)-N-[6-[(5S)-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?
6-fluoro-2-(2-hydroxy-2-methylpropanoyl)-N-[6-[(5S)-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 478.53 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(2-hydroxy-2-methylpropanoyl)-N-[6-[(5S)-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 155157405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).