(2S)-2-[[5-chloro-4-[5-[1-(trifluoromethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-2-pyridinyl]amino]propan-1-ol

C22H24ClF3N6O — CID 162620272

IUPAC(2S)-2-[[5-chloro-4-[5-[1-(trifluoromethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-2-pyridinyl]amino]propan-1-ol
SMILESC[C@@H](CO)Nc1cc(-c2cc3n(c2)CCCn2c-3nnc2C2(C(F)(F)F)CCC2)c(Cl)cn1
InChIInChI=1S/C22H24ClF3N6O/c1-13(12-33)28-18-9-15(16(23)10-27-18)14-8-17-19-29-30-20(21(4-2-5-21)22(24,25)26)32(19)7-3-6-31(17)11-14/h8-11,13,33H,2-7,12H2,1H3,(H,27,28)/t13-/m0/s1
InChIKeyQUMQEUVYLVLKQZ-ZDUSSCGKSA-N
MW480.92 g/mol
LogP4.64
Rot. Bonds5

About (2S)-2-[[5-chloro-4-[5-[1-(trifluoromethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-2-pyridinyl]amino]propan-1-ol

(2S)-2-[[5-chloro-4-[5-[1-(trifluoromethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-2-pyridinyl]amino]propan-1-ol (PubChem CID 162620272) has the molecular formula C22H24ClF3N6O and a molecular weight of 480.92 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-4-[5-[1-(trifluoromethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-2-pyridinyl]amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-4-[5-[1-(trifluoromethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-2-pyridinyl]amino]propan-1-ol
PubChem CID162620272
Molecular FormulaC22H24ClF3N6O
Molecular Weight480.92 g/mol
Exact Mass480.17
IUPAC Name(2S)-2-[[5-chloro-4-[5-[1-(trifluoromethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-2-pyridinyl]amino]propan-1-ol
SMILESC[C@@H](CO)Nc1cc(-c2cc3n(c2)CCCn2c-3nnc2C2(C(F)(F)F)CCC2)c(Cl)cn1
InChIInChI=1S/C22H24ClF3N6O/c1-13(12-33)28-18-9-15(16(23)10-27-18)14-8-17-19-29-30-20(21(4-2-5-21)22(24,25)26)32(19)7-3-6-31(17)11-14/h8-11,13,33H,2-7,12H2,1H3,(H,27,28)/t13-/m0/s1
InChIKeyQUMQEUVYLVLKQZ-ZDUSSCGKSA-N
XLogP4.64
TPSA80.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[5-chloro-4-[5-[1-(trifluoromethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-2-pyridinyl]amino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-4-[5-[1-(trifluoromethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-2-pyridinyl]amino]propan-1-ol?
The IUPAC name of (2S)-2-[[5-chloro-4-[5-[1-(trifluoromethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-2-pyridinyl]amino]propan-1-ol (CID 162620272) is (2S)-2-[[5-chloro-4-[5-[1-(trifluoromethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-2-pyridinyl]amino]propan-1-ol.
What is the SMILES notation for (2S)-2-[[5-chloro-4-[5-[1-(trifluoromethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-2-pyridinyl]amino]propan-1-ol?
The canonical SMILES for (2S)-2-[[5-chloro-4-[5-[1-(trifluoromethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-2-pyridinyl]amino]propan-1-ol is C[C@@H](CO)Nc1cc(-c2cc3n(c2)CCCn2c-3nnc2C2(C(F)(F)F)CCC2)c(Cl)cn1.
What is the InChIKey of (2S)-2-[[5-chloro-4-[5-[1-(trifluoromethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-2-pyridinyl]amino]propan-1-ol?
The InChIKey is QUMQEUVYLVLKQZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24ClF3N6O/c1-13(12-33)28-18-9-15(16(23)10-27-18)14-8-17-19-29-30-20(21(4-2-5-21)22(24,25)26)32(19)7-3-6-31(17)11-14/h8-11,13,33H,2-7,12H2,1H3,(H,27,28)/t13-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-4-[5-[1-(trifluoromethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-2-pyridinyl]amino]propan-1-ol?
(2S)-2-[[5-chloro-4-[5-[1-(trifluoromethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-2-pyridinyl]amino]propan-1-ol has a molecular weight of 480.92 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-4-[5-[1-(trifluoromethyl)cyclobutyl]-3,4,6,10-tetrazatricyclo[8.3.0.02,6]trideca-1(13),2,4,11-tetraen-12-yl]-2-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 162620272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).