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

C24H22F3N3O4 — CID 66813431

IUPACN-[(3S)-5-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESCOc1cc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCC(F)(F)F)nc2)CO3)ccn1
InChIInChI=1S/C24H22F3N3O4/c1-32-22-11-15(7-9-28-22)18-3-2-4-20-19(18)12-17(14-34-20)30-23(31)16-5-6-21(29-13-16)33-10-8-24(25,26)27/h2-7,9,11,13,17H,8,10,12,14H2,1H3,(H,30,31)/t17-/m0/s1
InChIKeyROWDZJZWOQWQKD-KRWDZBQOSA-N
MW473.45 g/mol
LogP4.22
Rot. Bonds7

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

N-[(3S)-5-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (PubChem CID 66813431) has the molecular formula C24H22F3N3O4 and a molecular weight of 473.45 g/mol. Its IUPAC name is N-[(3S)-5-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
PubChem CID66813431
Molecular FormulaC24H22F3N3O4
Molecular Weight473.45 g/mol
Exact Mass473.16
IUPAC NameN-[(3S)-5-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESCOc1cc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCC(F)(F)F)nc2)CO3)ccn1
InChIInChI=1S/C24H22F3N3O4/c1-32-22-11-15(7-9-28-22)18-3-2-4-20-19(18)12-17(14-34-20)30-23(31)16-5-6-21(29-13-16)33-10-8-24(25,26)27/h2-7,9,11,13,17H,8,10,12,14H2,1H3,(H,30,31)/t17-/m0/s1
InChIKeyROWDZJZWOQWQKD-KRWDZBQOSA-N
XLogP4.22
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 54.22
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-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The IUPAC name of N-[(3S)-5-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (CID 66813431) is N-[(3S)-5-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S)-5-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[(3S)-5-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is COc1cc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCC(F)(F)F)nc2)CO3)ccn1.
What is the InChIKey of N-[(3S)-5-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The InChIKey is ROWDZJZWOQWQKD-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22F3N3O4/c1-32-22-11-15(7-9-28-22)18-3-2-4-20-19(18)12-17(14-34-20)30-23(31)16-5-6-21(29-13-16)33-10-8-24(25,26)27/h2-7,9,11,13,17H,8,10,12,14H2,1H3,(H,30,31)/t17-/m0/s1.
What are the key properties of N-[(3S)-5-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
N-[(3S)-5-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide has a molecular weight of 473.45 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is sourced from PubChem (CID 66813431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).