(1S,11S)-14-(cyclopropylmethyl)-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)

C26H29F6N3O7S — CID 155869161

About (1S,11S)-14-(cyclopropylmethyl)-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)

(1S,11S)-14-(cyclopropylmethyl)-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155869161) has the molecular formula C26H29F6N3O7S and a molecular weight of 641.59 g/mol. Its IUPAC name is (1S,11S)-14-(cyclopropylmethyl)-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (1S,11S)-14-(cyclopropylmethyl)-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155869161
• Molecular Formula: C26H29F6N3O7S
• Molecular Weight: 641.59 g/mol
• Exact Mass: 641.16
• IUPAC Name: (1S,11S)-14-(cyclopropylmethyl)-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S1(=O)c2ccccc2O[C@H]2CCN(CC3CC3)CC[C@@H]2N1Cc1cccnc1
• InChI: InChI=1S/C22H27N3O3S.2C2HF3O2/c26-29(27)22-6-2-1-5-21(22)28-20-10-13-24(15-17-7-8-17)12-9-19(20)25(29)16-18-4-3-11-23-14-18;2*3-2(4,5)1(6)7/h1-6,11,14,17,19-20H,7-10,12-13,15-16H2;2*(H,6,7)/t19-,20-;;/m0../s1
• InChIKey: LPCZCWSTPBJEPX-TULUPMBKSA-N
• XLogP: 4.17
• TPSA: 137.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.59
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,11S)-14-(cyclopropylmethyl)-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (1S,11S)-14-(cyclopropylmethyl)-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid) (CID 155869161) is (1S,11S)-14-(cyclopropylmethyl)-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (1S,11S)-14-(cyclopropylmethyl)-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (1S,11S)-14-(cyclopropylmethyl)-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S1(=O)c2ccccc2O[C@H]2CCN(CC3CC3)CC[C@@H]2N1Cc1cccnc1.

What is the InChIKey of (1S,11S)-14-(cyclopropylmethyl)-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LPCZCWSTPBJEPX-TULUPMBKSA-N. The full InChI is InChI=1S/C22H27N3O3S.2C2HF3O2/c26-29(27)22-6-2-1-5-21(22)28-20-10-13-24(15-17-7-8-17)12-9-19(20)25(29)16-18-4-3-11-23-14-18;2*3-2(4,5)1(6)7/h1-6,11,14,17,19-20H,7-10,12-13,15-16H2;2*(H,6,7)/t19-,20-;;/m0../s1.

What are the key properties of (1S,11S)-14-(cyclopropylmethyl)-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)?

(1S,11S)-14-(cyclopropylmethyl)-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 641.59 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S)-14-(cyclopropylmethyl)-10-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155869161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).