6-(2,6-difluorophenyl)-N-[4-(5-hydroxy-3,4,7,8-tetrahydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]pyridine-2-carboxamide

C27H22F2N4O3 — CID 163599797

IUPAC6-(2,6-difluorophenyl)-N-[4-(5-hydroxy-3,4,7,8-tetrahydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]pyridine-2-carboxamide
SMILESO=C(Nc1cnccc1C(=O)N1CCC2=C(CCC=C2O)C1)c1cccc(-c2c(F)cccc2F)n1
InChIInChI=1S/C27H22F2N4O3/c28-19-5-2-6-20(29)25(19)21-7-3-8-22(31-21)26(35)32-23-14-30-12-10-18(23)27(36)33-13-11-17-16(15-33)4-1-9-24(17)34/h2-3,5-10,12,14,34H,1,4,11,13,15H2,(H,32,35)
InChIKeyGWQHTHUVCMMGFV-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.05
Rot. Bonds4

About 6-(2,6-difluorophenyl)-N-[4-(5-hydroxy-3,4,7,8-tetrahydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]pyridine-2-carboxamide

6-(2,6-difluorophenyl)-N-[4-(5-hydroxy-3,4,7,8-tetrahydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]pyridine-2-carboxamide (PubChem CID 163599797) has the molecular formula C27H22F2N4O3 and a molecular weight of 488.49 g/mol. Its IUPAC name is 6-(2,6-difluorophenyl)-N-[4-(5-hydroxy-3,4,7,8-tetrahydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(2,6-difluorophenyl)-N-[4-(5-hydroxy-3,4,7,8-tetrahydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]pyridine-2-carboxamide
PubChem CID163599797
Molecular FormulaC27H22F2N4O3
Molecular Weight488.49 g/mol
Exact Mass488.17
IUPAC Name6-(2,6-difluorophenyl)-N-[4-(5-hydroxy-3,4,7,8-tetrahydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]pyridine-2-carboxamide
SMILESO=C(Nc1cnccc1C(=O)N1CCC2=C(CCC=C2O)C1)c1cccc(-c2c(F)cccc2F)n1
InChIInChI=1S/C27H22F2N4O3/c28-19-5-2-6-20(29)25(19)21-7-3-8-22(31-21)26(35)32-23-14-30-12-10-18(23)27(36)33-13-11-17-16(15-33)4-1-9-24(17)34/h2-3,5-10,12,14,34H,1,4,11,13,15H2,(H,32,35)
InChIKeyGWQHTHUVCMMGFV-UHFFFAOYSA-N
XLogP5.05
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluorophenyl)-N-[4-(5-hydroxy-3,4,7,8-tetrahydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]pyridine-2-carboxamide?
The IUPAC name of 6-(2,6-difluorophenyl)-N-[4-(5-hydroxy-3,4,7,8-tetrahydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]pyridine-2-carboxamide (CID 163599797) is 6-(2,6-difluorophenyl)-N-[4-(5-hydroxy-3,4,7,8-tetrahydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(2,6-difluorophenyl)-N-[4-(5-hydroxy-3,4,7,8-tetrahydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]pyridine-2-carboxamide?
The canonical SMILES for 6-(2,6-difluorophenyl)-N-[4-(5-hydroxy-3,4,7,8-tetrahydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]pyridine-2-carboxamide is O=C(Nc1cnccc1C(=O)N1CCC2=C(CCC=C2O)C1)c1cccc(-c2c(F)cccc2F)n1.
What is the InChIKey of 6-(2,6-difluorophenyl)-N-[4-(5-hydroxy-3,4,7,8-tetrahydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]pyridine-2-carboxamide?
The InChIKey is GWQHTHUVCMMGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O3/c28-19-5-2-6-20(29)25(19)21-7-3-8-22(31-21)26(35)32-23-14-30-12-10-18(23)27(36)33-13-11-17-16(15-33)4-1-9-24(17)34/h2-3,5-10,12,14,34H,1,4,11,13,15H2,(H,32,35).
What are the key properties of 6-(2,6-difluorophenyl)-N-[4-(5-hydroxy-3,4,7,8-tetrahydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]pyridine-2-carboxamide?
6-(2,6-difluorophenyl)-N-[4-(5-hydroxy-3,4,7,8-tetrahydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]pyridine-2-carboxamide has a molecular weight of 488.49 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluorophenyl)-N-[4-(5-hydroxy-3,4,7,8-tetrahydro-1H-isoquinoline-2-carbonyl)-3-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 163599797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).