(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide

C15H14F2N4O2 — CID 134370927

IUPAC(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide
SMILESNC(=O)c1cc(-c2cnn(C(F)F)c2)c2c(n1)[C@@H]1CC[C@H](C2)O1
InChIInChI=1S/C15H14F2N4O2/c16-15(17)21-6-7(5-19-21)9-4-11(14(18)22)20-13-10(9)3-8-1-2-12(13)23-8/h4-6,8,12,15H,1-3H2,(H2,18,22)/t8-,12+/m1/s1
InChIKeyKITCKKYBIDIUCD-PELKAZGASA-N
MW320.30 g/mol
LogP2.22
Rot. Bonds3

About (1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide

(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide (PubChem CID 134370927) has the molecular formula C15H14F2N4O2 and a molecular weight of 320.30 g/mol. Its IUPAC name is (1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide.

Molecular Properties

Compound Name(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide
PubChem CID134370927
Molecular FormulaC15H14F2N4O2
Molecular Weight320.30 g/mol
Exact Mass320.11
IUPAC Name(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide
SMILESNC(=O)c1cc(-c2cnn(C(F)F)c2)c2c(n1)[C@@H]1CC[C@H](C2)O1
InChIInChI=1S/C15H14F2N4O2/c16-15(17)21-6-7(5-19-21)9-4-11(14(18)22)20-13-10(9)3-8-1-2-12(13)23-8/h4-6,8,12,15H,1-3H2,(H2,18,22)/t8-,12+/m1/s1
InChIKeyKITCKKYBIDIUCD-PELKAZGASA-N
XLogP2.22
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide?
The IUPAC name of (1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide (CID 134370927) is (1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide.
What is the SMILES notation for (1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide?
The canonical SMILES for (1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide is NC(=O)c1cc(-c2cnn(C(F)F)c2)c2c(n1)[C@@H]1CC[C@H](C2)O1.
What is the InChIKey of (1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide?
The InChIKey is KITCKKYBIDIUCD-PELKAZGASA-N. The full InChI is InChI=1S/C15H14F2N4O2/c16-15(17)21-6-7(5-19-21)9-4-11(14(18)22)20-13-10(9)3-8-1-2-12(13)23-8/h4-6,8,12,15H,1-3H2,(H2,18,22)/t8-,12+/m1/s1.
What are the key properties of (1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide?
(1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide has a molecular weight of 320.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-6-[1-(difluoromethyl)pyrazol-4-yl]-12-oxa-3-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carboxamide is sourced from PubChem (CID 134370927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).