[(1R,9S)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]methanol

C16H17F4N5O — CID 164548641

IUPAC[(1R,9S)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]methanol
SMILESCn1nc(NC(O)N2[C@H]3CC[C@@H]2c2ccnc(F)c2C3)cc1C(F)(F)F
InChIInChI=1S/C16H17F4N5O/c1-24-12(16(18,19)20)7-13(23-24)22-15(26)25-8-2-3-11(25)9-4-5-21-14(17)10(9)6-8/h4-5,7-8,11,15,26H,2-3,6H2,1H3,(H,22,23)/t8-,11+,15?/m0/s1
InChIKeyRGQGFMMHEHBWCB-KPJVCBOASA-N
MW371.34 g/mol
LogP2.42
Rot. Bonds3

About [(1R,9S)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]methanol

[(1R,9S)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]methanol (PubChem CID 164548641) has the molecular formula C16H17F4N5O and a molecular weight of 371.34 g/mol. Its IUPAC name is [(1R,9S)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]methanol.

Molecular Properties

Compound Name[(1R,9S)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]methanol
PubChem CID164548641
Molecular FormulaC16H17F4N5O
Molecular Weight371.34 g/mol
Exact Mass371.14
IUPAC Name[(1R,9S)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]methanol
SMILESCn1nc(NC(O)N2[C@H]3CC[C@@H]2c2ccnc(F)c2C3)cc1C(F)(F)F
InChIInChI=1S/C16H17F4N5O/c1-24-12(16(18,19)20)7-13(23-24)22-15(26)25-8-2-3-11(25)9-4-5-21-14(17)10(9)6-8/h4-5,7-8,11,15,26H,2-3,6H2,1H3,(H,22,23)/t8-,11+,15?/m0/s1
InChIKeyRGQGFMMHEHBWCB-KPJVCBOASA-N
XLogP2.42
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R,9S)-6-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862552
N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carbothioamide
CID 166098781
(1S,9R)-N-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862523
(1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862573
(1S,9R)-6-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 164548771
N,1-dimethyl-5-(trifluoromethyl)pyrazol-3-amine
CID 131121157
N'-(4,5-dichloro-2-fluorophenyl)-6-fluoro-N-methoxy-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboximidamide
CID 166098801
N-(6-chloro-4-fluoro-3-pyridinyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 164548637
N-(3-cyano-4-fluorophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862795
(1R,9S)-6-fluoro-N-[4-(1,3-thiazol-4-yl)phenyl]-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862408
N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 138008983
6-fluoro-N-(5-phenyl-1,3,4-oxadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 164548765

Frequently Asked Questions

What is the IUPAC name of [(1R,9S)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]methanol?
The IUPAC name of [(1R,9S)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]methanol (CID 164548641) is [(1R,9S)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]methanol.
What is the SMILES notation for [(1R,9S)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]methanol?
The canonical SMILES for [(1R,9S)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]methanol is Cn1nc(NC(O)N2[C@H]3CC[C@@H]2c2ccnc(F)c2C3)cc1C(F)(F)F.
What is the InChIKey of [(1R,9S)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]methanol?
The InChIKey is RGQGFMMHEHBWCB-KPJVCBOASA-N. The full InChI is InChI=1S/C16H17F4N5O/c1-24-12(16(18,19)20)7-13(23-24)22-15(26)25-8-2-3-11(25)9-4-5-21-14(17)10(9)6-8/h4-5,7-8,11,15,26H,2-3,6H2,1H3,(H,22,23)/t8-,11+,15?/m0/s1.
What are the key properties of [(1R,9S)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]methanol?
[(1R,9S)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]methanol has a molecular weight of 371.34 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]amino]methanol is sourced from PubChem (CID 164548641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).