(1S,2R,6R,7S,8R,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyrrolidine-1-carbonyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C23H23ClF3N5O4 — CID 124791386

IUPAC(1S,2R,6R,7S,8R,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyrrolidine-1-carbonyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESO=C(C1=NO[C@@H]2[C@H]3C[C@H]([C@H]4C(=O)N(CCNc5ncc(C(F)(F)F)cc5Cl)C(=O)[C@@H]34)[C@H]12)N1CCCC1
InChIInChI=1S/C23H23ClF3N5O4/c24-13-7-10(23(25,26)27)9-29-19(13)28-3-6-32-20(33)14-11-8-12(15(14)21(32)34)18-16(11)17(30-36-18)22(35)31-4-1-2-5-31/h7,9,11-12,14-16,18H,1-6,8H2,(H,28,29)/t11-,12+,14-,15+,16-,18-/m1/s1
InChIKeyGUSGYQPWCNAVBH-PTGSCEPCSA-N
MW525.92 g/mol
LogP2.41
Rot. Bonds5

About (1S,2R,6R,7S,8R,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyrrolidine-1-carbonyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

(1S,2R,6R,7S,8R,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyrrolidine-1-carbonyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 124791386) has the molecular formula C23H23ClF3N5O4 and a molecular weight of 525.92 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyrrolidine-1-carbonyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S,8R,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyrrolidine-1-carbonyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
PubChem CID124791386
Molecular FormulaC23H23ClF3N5O4
Molecular Weight525.92 g/mol
Exact Mass525.14
IUPAC Name(1S,2R,6R,7S,8R,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyrrolidine-1-carbonyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESO=C(C1=NO[C@@H]2[C@H]3C[C@H]([C@H]4C(=O)N(CCNc5ncc(C(F)(F)F)cc5Cl)C(=O)[C@@H]34)[C@H]12)N1CCCC1
InChIInChI=1S/C23H23ClF3N5O4/c24-13-7-10(23(25,26)27)9-29-19(13)28-3-6-32-20(33)14-11-8-12(15(14)21(32)34)18-16(11)17(30-36-18)22(35)31-4-1-2-5-31/h7,9,11-12,14-16,18H,1-6,8H2,(H,28,29)/t11-,12+,14-,15+,16-,18-/m1/s1
InChIKeyGUSGYQPWCNAVBH-PTGSCEPCSA-N
XLogP2.41
TPSA104.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.92
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,2R,6R,7S,8R,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyrrolidine-1-carbonyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8R,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyrrolidine-1-carbonyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The IUPAC name of (1S,2R,6R,7S,8R,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyrrolidine-1-carbonyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 124791386) is (1S,2R,6R,7S,8R,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyrrolidine-1-carbonyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.
What is the SMILES notation for (1S,2R,6R,7S,8R,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyrrolidine-1-carbonyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The canonical SMILES for (1S,2R,6R,7S,8R,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyrrolidine-1-carbonyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is O=C(C1=NO[C@@H]2[C@H]3C[C@H]([C@H]4C(=O)N(CCNc5ncc(C(F)(F)F)cc5Cl)C(=O)[C@@H]34)[C@H]12)N1CCCC1.
What is the InChIKey of (1S,2R,6R,7S,8R,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyrrolidine-1-carbonyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The InChIKey is GUSGYQPWCNAVBH-PTGSCEPCSA-N. The full InChI is InChI=1S/C23H23ClF3N5O4/c24-13-7-10(23(25,26)27)9-29-19(13)28-3-6-32-20(33)14-11-8-12(15(14)21(32)34)18-16(11)17(30-36-18)22(35)31-4-1-2-5-31/h7,9,11-12,14-16,18H,1-6,8H2,(H,28,29)/t11-,12+,14-,15+,16-,18-/m1/s1.
What are the key properties of (1S,2R,6R,7S,8R,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyrrolidine-1-carbonyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
(1S,2R,6R,7S,8R,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyrrolidine-1-carbonyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 525.92 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8R,12S)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5-(pyrrolidine-1-carbonyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 124791386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).