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

C23H20F3N3O3 — CID 66813436

IUPACN-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESO=C(N[C@@H]1COc2cccc(-c3ccncc3)c2C1)c1ccc(OCCC(F)(F)F)nc1
InChIInChI=1S/C23H20F3N3O3/c24-23(25,26)8-11-31-21-5-4-16(13-28-21)22(30)29-17-12-19-18(15-6-9-27-10-7-15)2-1-3-20(19)32-14-17/h1-7,9-10,13,17H,8,11-12,14H2,(H,29,30)/t17-/m0/s1
InChIKeyKJVOCDRDEHLWQH-KRWDZBQOSA-N
MW443.43 g/mol
LogP4.21
Rot. Bonds6

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

N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (PubChem CID 66813436) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
PubChem CID66813436
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC NameN-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESO=C(N[C@@H]1COc2cccc(-c3ccncc3)c2C1)c1ccc(OCCC(F)(F)F)nc1
InChIInChI=1S/C23H20F3N3O3/c24-23(25,26)8-11-31-21-5-4-16(13-28-21)22(30)29-17-12-19-18(15-6-9-27-10-7-15)2-1-3-20(19)32-14-17/h1-7,9-10,13,17H,8,11-12,14H2,(H,29,30)/t17-/m0/s1
InChIKeyKJVOCDRDEHLWQH-KRWDZBQOSA-N
XLogP4.21
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The IUPAC name of N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (CID 66813436) is N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is O=C(N[C@@H]1COc2cccc(-c3ccncc3)c2C1)c1ccc(OCCC(F)(F)F)nc1.
What is the InChIKey of N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The InChIKey is KJVOCDRDEHLWQH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c24-23(25,26)8-11-31-21-5-4-16(13-28-21)22(30)29-17-12-19-18(15-6-9-27-10-7-15)2-1-3-20(19)32-14-17/h1-7,9-10,13,17H,8,11-12,14H2,(H,29,30)/t17-/m0/s1.
What are the key properties of N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide has a molecular weight of 443.43 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-pyridin-4-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is sourced from PubChem (CID 66813436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).