(2S)-2-[[2-[2-amino-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide

C23H21F3N6O3 — CID 126700697

IUPAC(2S)-2-[[2-[2-amino-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1cc(C(F)(F)F)c4oc(N)nc4c1)n3CCCO2)C1CC1
InChIInChI=1S/C23H21F3N6O3/c24-23(25,26)13-6-11(7-15-19(13)35-22(28)31-15)21-30-14-8-12(29-17(20(27)33)10-2-3-10)9-16-18(14)32(21)4-1-5-34-16/h6-10,17,29H,1-5H2,(H2,27,33)(H2,28,31)/t17-/m0/s1
InChIKeyHRURJZVGXPXXNW-KRWDZBQOSA-N
MW486.45 g/mol
LogP3.90
Rot. Bonds5

About (2S)-2-[[2-[2-amino-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide

(2S)-2-[[2-[2-amino-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide (PubChem CID 126700697) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is (2S)-2-[[2-[2-amino-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide.

Molecular Properties

Compound Name(2S)-2-[[2-[2-amino-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
PubChem CID126700697
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name(2S)-2-[[2-[2-amino-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide
SMILESNC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1cc(C(F)(F)F)c4oc(N)nc4c1)n3CCCO2)C1CC1
InChIInChI=1S/C23H21F3N6O3/c24-23(25,26)13-6-11(7-15-19(13)35-22(28)31-15)21-30-14-8-12(29-17(20(27)33)10-2-3-10)9-16-18(14)32(21)4-1-5-34-16/h6-10,17,29H,1-5H2,(H2,27,33)(H2,28,31)/t17-/m0/s1
InChIKeyHRURJZVGXPXXNW-KRWDZBQOSA-N
XLogP3.90
TPSA134.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-[2-amino-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-amino-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The IUPAC name of (2S)-2-[[2-[2-amino-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide (CID 126700697) is (2S)-2-[[2-[2-amino-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide.
What is the SMILES notation for (2S)-2-[[2-[2-amino-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The canonical SMILES for (2S)-2-[[2-[2-amino-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide is NC(=O)[C@@H](Nc1cc2c3c(c1)nc(-c1cc(C(F)(F)F)c4oc(N)nc4c1)n3CCCO2)C1CC1.
What is the InChIKey of (2S)-2-[[2-[2-amino-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
The InChIKey is HRURJZVGXPXXNW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c24-23(25,26)13-6-11(7-15-19(13)35-22(28)31-15)21-30-14-8-12(29-17(20(27)33)10-2-3-10)9-16-18(14)32(21)4-1-5-34-16/h6-10,17,29H,1-5H2,(H2,27,33)(H2,28,31)/t17-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-amino-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide?
(2S)-2-[[2-[2-amino-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide has a molecular weight of 486.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-amino-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]amino]-2-cyclopropylacetamide is sourced from PubChem (CID 126700697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).