6-(2,2-difluoroethoxy)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide

C22H19F2N3O3 — CID 87165772

IUPAC6-(2,2-difluoroethoxy)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide
SMILESO=C(N[C@@H]1COc2cccc(-c3ccncc3)c2C1)c1ccc(OCC(F)F)nc1
InChIInChI=1S/C22H19F2N3O3/c23-20(24)13-30-21-5-4-15(11-26-21)22(28)27-16-10-18-17(14-6-8-25-9-7-14)2-1-3-19(18)29-12-16/h1-9,11,16,20H,10,12-13H2,(H,27,28)/t16-/m0/s1
InChIKeySBQBJSKTJALEGQ-INIZCTEOSA-N
MW411.41 g/mol
LogP3.52
Rot. Bonds6

About 6-(2,2-difluoroethoxy)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide

6-(2,2-difluoroethoxy)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide (PubChem CID 87165772) has the molecular formula C22H19F2N3O3 and a molecular weight of 411.41 g/mol. Its IUPAC name is 6-(2,2-difluoroethoxy)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2,2-difluoroethoxy)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide
PubChem CID87165772
Molecular FormulaC22H19F2N3O3
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name6-(2,2-difluoroethoxy)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide
SMILESO=C(N[C@@H]1COc2cccc(-c3ccncc3)c2C1)c1ccc(OCC(F)F)nc1
InChIInChI=1S/C22H19F2N3O3/c23-20(24)13-30-21-5-4-15(11-26-21)22(28)27-16-10-18-17(14-6-8-25-9-7-14)2-1-3-19(18)29-12-16/h1-9,11,16,20H,10,12-13H2,(H,27,28)/t16-/m0/s1
InChIKeySBQBJSKTJALEGQ-INIZCTEOSA-N
XLogP3.52
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethoxy)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide?
The IUPAC name of 6-(2,2-difluoroethoxy)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide (CID 87165772) is 6-(2,2-difluoroethoxy)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(2,2-difluoroethoxy)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-(2,2-difluoroethoxy)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide is O=C(N[C@@H]1COc2cccc(-c3ccncc3)c2C1)c1ccc(OCC(F)F)nc1.
What is the InChIKey of 6-(2,2-difluoroethoxy)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide?
The InChIKey is SBQBJSKTJALEGQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19F2N3O3/c23-20(24)13-30-21-5-4-15(11-26-21)22(28)27-16-10-18-17(14-6-8-25-9-7-14)2-1-3-19(18)29-12-16/h1-9,11,16,20H,10,12-13H2,(H,27,28)/t16-/m0/s1.
What are the key properties of 6-(2,2-difluoroethoxy)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide?
6-(2,2-difluoroethoxy)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide has a molecular weight of 411.41 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoroethoxy)-N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 87165772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).