N-[(3S)-5-[(1-methylimidazol-2-yl)methoxy]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C22H21F3N4O4 — CID 25062935

IUPACN-[(3S)-5-[(1-methylimidazol-2-yl)methoxy]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCn1ccnc1COc1cccc2c1C[C@H](NC(=O)c1ccc(OCC(F)(F)F)nc1)CO2
InChIInChI=1S/C22H21F3N4O4/c1-29-8-7-26-19(29)12-32-18-4-2-3-17-16(18)9-15(11-31-17)28-21(30)14-5-6-20(27-10-14)33-13-22(23,24)25/h2-8,10,15H,9,11-13H2,1H3,(H,28,30)/t15-/m0/s1
InChIKeyKXDVSRRLYCRHSV-HNNXBMFYSA-N
MW462.43 g/mol
LogP3.07
Rot. Bonds7

About N-[(3S)-5-[(1-methylimidazol-2-yl)methoxy]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

N-[(3S)-5-[(1-methylimidazol-2-yl)methoxy]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 25062935) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is N-[(3S)-5-[(1-methylimidazol-2-yl)methoxy]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-[(1-methylimidazol-2-yl)methoxy]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID25062935
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC NameN-[(3S)-5-[(1-methylimidazol-2-yl)methoxy]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCn1ccnc1COc1cccc2c1C[C@H](NC(=O)c1ccc(OCC(F)(F)F)nc1)CO2
InChIInChI=1S/C22H21F3N4O4/c1-29-8-7-26-19(29)12-32-18-4-2-3-17-16(18)9-15(11-31-17)28-21(30)14-5-6-20(27-10-14)33-13-22(23,24)25/h2-8,10,15H,9,11-13H2,1H3,(H,28,30)/t15-/m0/s1
InChIKeyKXDVSRRLYCRHSV-HNNXBMFYSA-N
XLogP3.07
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-[(1-methylimidazol-2-yl)methoxy]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of N-[(3S)-5-[(1-methylimidazol-2-yl)methoxy]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 25062935) is N-[(3S)-5-[(1-methylimidazol-2-yl)methoxy]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S)-5-[(1-methylimidazol-2-yl)methoxy]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[(3S)-5-[(1-methylimidazol-2-yl)methoxy]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is Cn1ccnc1COc1cccc2c1C[C@H](NC(=O)c1ccc(OCC(F)(F)F)nc1)CO2.
What is the InChIKey of N-[(3S)-5-[(1-methylimidazol-2-yl)methoxy]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is KXDVSRRLYCRHSV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-29-8-7-26-19(29)12-32-18-4-2-3-17-16(18)9-15(11-31-17)28-21(30)14-5-6-20(27-10-14)33-13-22(23,24)25/h2-8,10,15H,9,11-13H2,1H3,(H,28,30)/t15-/m0/s1.
What are the key properties of N-[(3S)-5-[(1-methylimidazol-2-yl)methoxy]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
N-[(3S)-5-[(1-methylimidazol-2-yl)methoxy]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 462.43 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-[(1-methylimidazol-2-yl)methoxy]-3,4-dihydro-2H-chromen-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 25062935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).