N-[4-(3,4-dihydro-2H-pyran-6-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide

C22H18F3N5O2 — CID 118064045

IUPACN-[4-(3,4-dihydro-2H-pyran-6-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
SMILESO=C(Nc1cnccc1C1=CCCCO1)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C22H18F3N5O2/c23-22(24,25)15-4-5-19(28-12-15)30-20-11-14(6-9-27-20)21(31)29-17-13-26-8-7-16(17)18-3-1-2-10-32-18/h3-9,11-13H,1-2,10H2,(H,29,31)(H,27,28,30)
InChIKeyCHOXUEHPRQAKKB-UHFFFAOYSA-N
MW441.41 g/mol
LogP5.04
Rot. Bonds5

About N-[4-(3,4-dihydro-2H-pyran-6-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide

N-[4-(3,4-dihydro-2H-pyran-6-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (PubChem CID 118064045) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-2H-pyran-6-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-2H-pyran-6-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
PubChem CID118064045
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC NameN-[4-(3,4-dihydro-2H-pyran-6-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
SMILESO=C(Nc1cnccc1C1=CCCCO1)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C22H18F3N5O2/c23-22(24,25)15-4-5-19(28-12-15)30-20-11-14(6-9-27-20)21(31)29-17-13-26-8-7-16(17)18-3-1-2-10-32-18/h3-9,11-13H,1-2,10H2,(H,29,31)(H,27,28,30)
InChIKeyCHOXUEHPRQAKKB-UHFFFAOYSA-N
XLogP5.04
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-2H-pyran-6-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The IUPAC name of N-[4-(3,4-dihydro-2H-pyran-6-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (CID 118064045) is N-[4-(3,4-dihydro-2H-pyran-6-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-(3,4-dihydro-2H-pyran-6-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[4-(3,4-dihydro-2H-pyran-6-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is O=C(Nc1cnccc1C1=CCCCO1)c1ccnc(Nc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of N-[4-(3,4-dihydro-2H-pyran-6-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
The InChIKey is CHOXUEHPRQAKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c23-22(24,25)15-4-5-19(28-12-15)30-20-11-14(6-9-27-20)21(31)29-17-13-26-8-7-16(17)18-3-1-2-10-32-18/h3-9,11-13H,1-2,10H2,(H,29,31)(H,27,28,30).
What are the key properties of N-[4-(3,4-dihydro-2H-pyran-6-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?
N-[4-(3,4-dihydro-2H-pyran-6-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide has a molecular weight of 441.41 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-2H-pyran-6-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 118064045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).