(10S)-9,10-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine

C16H18F3N7 — CID 167053339

IUPAC(10S)-9,10-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine
SMILESC[C@H]1Cn2ccc3nc(NCc4cnn(CC(F)(F)F)c4)nc(c32)N1C
InChIInChI=1S/C16H18F3N7/c1-10-7-25-4-3-12-13(25)14(24(10)2)23-15(22-12)20-5-11-6-21-26(8-11)9-16(17,18)19/h3-4,6,8,10H,5,7,9H2,1-2H3,(H,20,22,23)/t10-/m0/s1
InChIKeyZTCGDPYFMZITPL-JTQLQIEISA-N
MW365.36 g/mol
LogP2.64
Rot. Bonds4

About (10S)-9,10-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine

(10S)-9,10-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine (PubChem CID 167053339) has the molecular formula C16H18F3N7 and a molecular weight of 365.36 g/mol. Its IUPAC name is (10S)-9,10-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine.

Molecular Properties

Compound Name(10S)-9,10-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine
PubChem CID167053339
Molecular FormulaC16H18F3N7
Molecular Weight365.36 g/mol
Exact Mass365.16
IUPAC Name(10S)-9,10-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine
SMILESC[C@H]1Cn2ccc3nc(NCc4cnn(CC(F)(F)F)c4)nc(c32)N1C
InChIInChI=1S/C16H18F3N7/c1-10-7-25-4-3-12-13(25)14(24(10)2)23-15(22-12)20-5-11-6-21-26(8-11)9-16(17,18)19/h3-4,6,8,10H,5,7,9H2,1-2H3,(H,20,22,23)/t10-/m0/s1
InChIKeyZTCGDPYFMZITPL-JTQLQIEISA-N
XLogP2.64
TPSA63.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (10S)-9,10-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-9,10-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine?
The IUPAC name of (10S)-9,10-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine (CID 167053339) is (10S)-9,10-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine.
What is the SMILES notation for (10S)-9,10-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine?
The canonical SMILES for (10S)-9,10-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine is C[C@H]1Cn2ccc3nc(NCc4cnn(CC(F)(F)F)c4)nc(c32)N1C.
What is the InChIKey of (10S)-9,10-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine?
The InChIKey is ZTCGDPYFMZITPL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18F3N7/c1-10-7-25-4-3-12-13(25)14(24(10)2)23-15(22-12)20-5-11-6-21-26(8-11)9-16(17,18)19/h3-4,6,8,10H,5,7,9H2,1-2H3,(H,20,22,23)/t10-/m0/s1.
What are the key properties of (10S)-9,10-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine?
(10S)-9,10-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine has a molecular weight of 365.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-9,10-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]-1,5,7,9-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-amine is sourced from PubChem (CID 167053339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).