(3R)-2-N-(5-chloro-2-pyridinyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide

C27H21ClFN5O3 — CID 16679099

IUPAC(3R)-2-N-(5-chloro-2-pyridinyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
SMILESO=C(Nc1ccc(-n2ccccc2=O)cc1F)[C@H]1Cc2ccccc2CN1C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C27H21ClFN5O3/c28-19-8-11-24(30-15-19)32-27(37)34-16-18-6-2-1-5-17(18)13-23(34)26(36)31-22-10-9-20(14-21(22)29)33-12-4-3-7-25(33)35/h1-12,14-15,23H,13,16H2,(H,31,36)(H,30,32,37)/t23-/m1/s1
InChIKeyIUGUGRHPIJNBDF-HSZRJFAPSA-N
MW517.95 g/mol
LogP4.62
Rot. Bonds4

About (3R)-2-N-(5-chloro-2-pyridinyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide

(3R)-2-N-(5-chloro-2-pyridinyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide (PubChem CID 16679099) has the molecular formula C27H21ClFN5O3 and a molecular weight of 517.95 g/mol. Its IUPAC name is (3R)-2-N-(5-chloro-2-pyridinyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide.

Molecular Properties

Compound Name(3R)-2-N-(5-chloro-2-pyridinyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
PubChem CID16679099
Molecular FormulaC27H21ClFN5O3
Molecular Weight517.95 g/mol
Exact Mass517.13
IUPAC Name(3R)-2-N-(5-chloro-2-pyridinyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
SMILESO=C(Nc1ccc(-n2ccccc2=O)cc1F)[C@H]1Cc2ccccc2CN1C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C27H21ClFN5O3/c28-19-8-11-24(30-15-19)32-27(37)34-16-18-6-2-1-5-17(18)13-23(34)26(36)31-22-10-9-20(14-21(22)29)33-12-4-3-7-25(33)35/h1-12,14-15,23H,13,16H2,(H,31,36)(H,30,32,37)/t23-/m1/s1
InChIKeyIUGUGRHPIJNBDF-HSZRJFAPSA-N
XLogP4.62
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.95
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-N-(5-chloro-2-pyridinyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
The IUPAC name of (3R)-2-N-(5-chloro-2-pyridinyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide (CID 16679099) is (3R)-2-N-(5-chloro-2-pyridinyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide.
What is the SMILES notation for (3R)-2-N-(5-chloro-2-pyridinyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
The canonical SMILES for (3R)-2-N-(5-chloro-2-pyridinyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide is O=C(Nc1ccc(-n2ccccc2=O)cc1F)[C@H]1Cc2ccccc2CN1C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of (3R)-2-N-(5-chloro-2-pyridinyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
The InChIKey is IUGUGRHPIJNBDF-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H21ClFN5O3/c28-19-8-11-24(30-15-19)32-27(37)34-16-18-6-2-1-5-17(18)13-23(34)26(36)31-22-10-9-20(14-21(22)29)33-12-4-3-7-25(33)35/h1-12,14-15,23H,13,16H2,(H,31,36)(H,30,32,37)/t23-/m1/s1.
What are the key properties of (3R)-2-N-(5-chloro-2-pyridinyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
(3R)-2-N-(5-chloro-2-pyridinyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide has a molecular weight of 517.95 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-N-(5-chloro-2-pyridinyl)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide is sourced from PubChem (CID 16679099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).