(3S)-2-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C20H15ClF3N5O2 — CID 133270474

IUPAC(3S)-2-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1c1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl
InChIInChI=1S/C20H15ClF3N5O2/c21-17-15(28-10-12-4-2-1-3-11(12)7-14(28)18(25)30)9-27-29(19(17)31)16-6-5-13(8-26-16)20(22,23)24/h1-6,8-9,14H,7,10H2,(H2,25,30)/t14-/m0/s1
InChIKeyAWAULNXFVYZFNW-AWEZNQCLSA-N
MW449.82 g/mol
LogP2.72
Rot. Bonds3

About (3S)-2-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 133270474) has the molecular formula C20H15ClF3N5O2 and a molecular weight of 449.82 g/mol. Its IUPAC name is (3S)-2-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID133270474
Molecular FormulaC20H15ClF3N5O2
Molecular Weight449.82 g/mol
Exact Mass449.09
IUPAC Name(3S)-2-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1c1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl
InChIInChI=1S/C20H15ClF3N5O2/c21-17-15(28-10-12-4-2-1-3-11(12)7-14(28)18(25)30)9-27-29(19(17)31)16-6-5-13(8-26-16)20(22,23)24/h1-6,8-9,14H,7,10H2,(H2,25,30)/t14-/m0/s1
InChIKeyAWAULNXFVYZFNW-AWEZNQCLSA-N
XLogP2.72
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.82
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 133270474) is (3S)-2-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1c1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl.
What is the InChIKey of (3S)-2-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is AWAULNXFVYZFNW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H15ClF3N5O2/c21-17-15(28-10-12-4-2-1-3-11(12)7-14(28)18(25)30)9-27-29(19(17)31)16-6-5-13(8-26-16)20(22,23)24/h1-6,8-9,14H,7,10H2,(H2,25,30)/t14-/m0/s1.
What are the key properties of (3S)-2-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 449.82 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 133270474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).