4-[2-(2H-azet-1-yl)-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxane-4-carbonitrile

C20H19F2N5O — CID 140669468

IUPAC4-[2-(2H-azet-1-yl)-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxane-4-carbonitrile
SMILESN#CC1(c2cc(Nc3cc(C(F)F)ccn3)nc(N3C=CC3)c2)CCOCC1
InChIInChI=1S/C20H19F2N5O/c21-19(22)14-2-5-24-16(10-14)25-17-11-15(12-18(26-17)27-6-1-7-27)20(13-23)3-8-28-9-4-20/h1-2,5-6,10-12,19H,3-4,7-9H2,(H,24,25,26)
InChIKeyGPVVEAPTEOATBT-UHFFFAOYSA-N
MW383.40 g/mol
LogP4.06
Rot. Bonds5

About 4-[2-(2H-azet-1-yl)-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxane-4-carbonitrile

4-[2-(2H-azet-1-yl)-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxane-4-carbonitrile (PubChem CID 140669468) has the molecular formula C20H19F2N5O and a molecular weight of 383.40 g/mol. Its IUPAC name is 4-[2-(2H-azet-1-yl)-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[2-(2H-azet-1-yl)-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxane-4-carbonitrile
PubChem CID140669468
Molecular FormulaC20H19F2N5O
Molecular Weight383.40 g/mol
Exact Mass383.16
IUPAC Name4-[2-(2H-azet-1-yl)-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxane-4-carbonitrile
SMILESN#CC1(c2cc(Nc3cc(C(F)F)ccn3)nc(N3C=CC3)c2)CCOCC1
InChIInChI=1S/C20H19F2N5O/c21-19(22)14-2-5-24-16(10-14)25-17-11-15(12-18(26-17)27-6-1-7-27)20(13-23)3-8-28-9-4-20/h1-2,5-6,10-12,19H,3-4,7-9H2,(H,24,25,26)
InChIKeyGPVVEAPTEOATBT-UHFFFAOYSA-N
XLogP4.06
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2H-azet-1-yl)-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxane-4-carbonitrile?
The IUPAC name of 4-[2-(2H-azet-1-yl)-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxane-4-carbonitrile (CID 140669468) is 4-[2-(2H-azet-1-yl)-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[2-(2H-azet-1-yl)-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[2-(2H-azet-1-yl)-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxane-4-carbonitrile is N#CC1(c2cc(Nc3cc(C(F)F)ccn3)nc(N3C=CC3)c2)CCOCC1.
What is the InChIKey of 4-[2-(2H-azet-1-yl)-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxane-4-carbonitrile?
The InChIKey is GPVVEAPTEOATBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O/c21-19(22)14-2-5-24-16(10-14)25-17-11-15(12-18(26-17)27-6-1-7-27)20(13-23)3-8-28-9-4-20/h1-2,5-6,10-12,19H,3-4,7-9H2,(H,24,25,26).
What are the key properties of 4-[2-(2H-azet-1-yl)-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxane-4-carbonitrile?
4-[2-(2H-azet-1-yl)-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxane-4-carbonitrile has a molecular weight of 383.40 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2H-azet-1-yl)-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-4-pyridinyl]oxane-4-carbonitrile is sourced from PubChem (CID 140669468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).