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

C22H19F3N4O3 — CID 66813839

IUPACN-[(3S)-5-pyrimidin-5-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESO=C(N[C@@H]1COc2cccc(-c3cncnc3)c2C1)c1ccc(OCCC(F)(F)F)nc1
InChIInChI=1S/C22H19F3N4O3/c23-22(24,25)6-7-31-20-5-4-14(11-28-20)21(30)29-16-8-18-17(15-9-26-13-27-10-15)2-1-3-19(18)32-12-16/h1-5,9-11,13,16H,6-8,12H2,(H,29,30)/t16-/m0/s1
InChIKeyIAMSGDHGEMFJQC-INIZCTEOSA-N
MW444.41 g/mol
LogP3.60
Rot. Bonds6

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

N-[(3S)-5-pyrimidin-5-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (PubChem CID 66813839) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is N-[(3S)-5-pyrimidin-5-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-pyrimidin-5-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
PubChem CID66813839
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC NameN-[(3S)-5-pyrimidin-5-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide
SMILESO=C(N[C@@H]1COc2cccc(-c3cncnc3)c2C1)c1ccc(OCCC(F)(F)F)nc1
InChIInChI=1S/C22H19F3N4O3/c23-22(24,25)6-7-31-20-5-4-14(11-28-20)21(30)29-16-8-18-17(15-9-26-13-27-10-15)2-1-3-19(18)32-12-16/h1-5,9-11,13,16H,6-8,12H2,(H,29,30)/t16-/m0/s1
InChIKeyIAMSGDHGEMFJQC-INIZCTEOSA-N
XLogP3.60
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-pyrimidin-5-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The IUPAC name of N-[(3S)-5-pyrimidin-5-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide (CID 66813839) is N-[(3S)-5-pyrimidin-5-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-pyrimidin-5-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[(3S)-5-pyrimidin-5-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is O=C(N[C@@H]1COc2cccc(-c3cncnc3)c2C1)c1ccc(OCCC(F)(F)F)nc1.
What is the InChIKey of N-[(3S)-5-pyrimidin-5-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
The InChIKey is IAMSGDHGEMFJQC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c23-22(24,25)6-7-31-20-5-4-14(11-28-20)21(30)29-16-8-18-17(15-9-26-13-27-10-15)2-1-3-19(18)32-12-16/h1-5,9-11,13,16H,6-8,12H2,(H,29,30)/t16-/m0/s1.
What are the key properties of N-[(3S)-5-pyrimidin-5-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide?
N-[(3S)-5-pyrimidin-5-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide has a molecular weight of 444.41 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-pyrimidin-5-yl-3,4-dihydro-2H-chromen-3-yl]-6-(3,3,3-trifluoropropoxy)pyridine-3-carboxamide is sourced from PubChem (CID 66813839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).