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

C22H19F3N4O3 — CID 66813927

IUPACN-[(3S)-5-(2-methylpyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cn1
InChIInChI=1S/C22H19F3N4O3/c1-13-26-9-15(10-27-13)17-3-2-4-19-18(17)7-16(11-31-19)29-21(30)14-5-6-20(28-8-14)32-12-22(23,24)25/h2-6,8-10,16H,7,11-12H2,1H3,(H,29,30)/t16-/m0/s1
InChIKeyWHKCHEYISYPOKV-INIZCTEOSA-N
MW444.41 g/mol
LogP3.52
Rot. Bonds5

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

N-[(3S)-5-(2-methylpyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 66813927) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is N-[(3S)-5-(2-methylpyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-(2-methylpyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID66813927
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC NameN-[(3S)-5-(2-methylpyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cn1
InChIInChI=1S/C22H19F3N4O3/c1-13-26-9-15(10-27-13)17-3-2-4-19-18(17)7-16(11-31-19)29-21(30)14-5-6-20(28-8-14)32-12-22(23,24)25/h2-6,8-10,16H,7,11-12H2,1H3,(H,29,30)/t16-/m0/s1
InChIKeyWHKCHEYISYPOKV-INIZCTEOSA-N
XLogP3.52
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-(2-methylpyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of N-[(3S)-5-(2-methylpyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 66813927) is N-[(3S)-5-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[(3S)-5-(2-methylpyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is Cc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cn1.
What is the InChIKey of N-[(3S)-5-(2-methylpyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is WHKCHEYISYPOKV-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-13-26-9-15(10-27-13)17-3-2-4-19-18(17)7-16(11-31-19)29-21(30)14-5-6-20(28-8-14)32-12-22(23,24)25/h2-6,8-10,16H,7,11-12H2,1H3,(H,29,30)/t16-/m0/s1.
What are the key properties of N-[(3S)-5-(2-methylpyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
N-[(3S)-5-(2-methylpyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 444.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-(2-methylpyrimidin-5-yl)-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 66813927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).