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

C22H18F3N3O3 — CID 66813859

IUPACN-[(3S)-5-pyridin-3-yl-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESO=C(N[C@@H]1COc2cccc(-c3cccnc3)c2C1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C22H18F3N3O3/c23-22(24,25)13-31-20-7-6-15(11-27-20)21(29)28-16-9-18-17(14-3-2-8-26-10-14)4-1-5-19(18)30-12-16/h1-8,10-11,16H,9,12-13H2,(H,28,29)/t16-/m0/s1
InChIKeyAQNRVBHBIZRPCK-INIZCTEOSA-N
MW429.40 g/mol
LogP3.82
Rot. Bonds5

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

N-[(3S)-5-pyridin-3-yl-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 66813859) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is N-[(3S)-5-pyridin-3-yl-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-pyridin-3-yl-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID66813859
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC NameN-[(3S)-5-pyridin-3-yl-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESO=C(N[C@@H]1COc2cccc(-c3cccnc3)c2C1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C22H18F3N3O3/c23-22(24,25)13-31-20-7-6-15(11-27-20)21(29)28-16-9-18-17(14-3-2-8-26-10-14)4-1-5-19(18)30-12-16/h1-8,10-11,16H,9,12-13H2,(H,28,29)/t16-/m0/s1
InChIKeyAQNRVBHBIZRPCK-INIZCTEOSA-N
XLogP3.82
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.82
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-3-yl-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of N-[(3S)-5-pyridin-3-yl-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 66813859) is N-[(3S)-5-pyridin-3-yl-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S)-5-pyridin-3-yl-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[(3S)-5-pyridin-3-yl-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is O=C(N[C@@H]1COc2cccc(-c3cccnc3)c2C1)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of N-[(3S)-5-pyridin-3-yl-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is AQNRVBHBIZRPCK-INIZCTEOSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c23-22(24,25)13-31-20-7-6-15(11-27-20)21(29)28-16-9-18-17(14-3-2-8-26-10-14)4-1-5-19(18)30-12-16/h1-8,10-11,16H,9,12-13H2,(H,28,29)/t16-/m0/s1.
What are the key properties of N-[(3S)-5-pyridin-3-yl-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
N-[(3S)-5-pyridin-3-yl-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 429.40 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-pyridin-3-yl-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 66813859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).