(1R,9S)-N-[5-chloro-4-[2-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]anilino]-1,2-dihydropyridin-5-yl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide

C34H26Cl2F5N7O3 — CID 172564261

About (1R,9S)-N-[5-chloro-4-[2-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]anilino]-1,2-dihydropyridin-5-yl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide

(1R,9S)-N-[5-chloro-4-[2-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]anilino]-1,2-dihydropyridin-5-yl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide (PubChem CID 172564261) has the molecular formula C34H26Cl2F5N7O3 and a molecular weight of 746.52 g/mol. Its IUPAC name is (1R,9S)-N-[5-chloro-4-[2-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]anilino]-1,2-dihydropyridin-5-yl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide.

Molecular Properties

• Compound Name: (1R,9S)-N-[5-chloro-4-[2-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]anilino]-1,2-dihydropyridin-5-yl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
• PubChem CID: 172564261
• Molecular Formula: C34H26Cl2F5N7O3
• Molecular Weight: 746.52 g/mol
• Exact Mass: 745.14
• IUPAC Name: (1R,9S)-N-[5-chloro-4-[2-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]anilino]-1,2-dihydropyridin-5-yl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide
• SMILES: O=C(Nc1cc(Cl)c(C2=CNC(Nc3cc(Cl)c(-c4ccc(OCC(F)(F)F)nc4)cc3F)C=C2)cc1F)N1[C@H]2CC[C@@H]1c1n[nH]c(=O)cc1C2
• InChI: InChI=1S/C34H26Cl2F5N7O3/c35-22-11-26(24(37)9-21(22)17-2-6-31(43-14-17)51-15-34(39,40)41)44-29-5-1-16(13-42-29)20-10-25(38)27(12-23(20)36)45-33(50)48-19-3-4-28(48)32-18(7-19)8-30(49)46-47-32/h1-2,5-6,8-14,19,28-29,42,44H,3-4,7,15H2,(H,45,50)(H,46,49)/t19-,28+,29?/m0/s1
• InChIKey: QDKJIPFCFWQYCB-DULCWHBMSA-N
• XLogP: 7.59
• TPSA: 124.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.52
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-[5-chloro-4-[2-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]anilino]-1,2-dihydropyridin-5-yl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?

The IUPAC name of (1R,9S)-N-[5-chloro-4-[2-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]anilino]-1,2-dihydropyridin-5-yl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide (CID 172564261) is (1R,9S)-N-[5-chloro-4-[2-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]anilino]-1,2-dihydropyridin-5-yl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide.

What is the SMILES notation for (1R,9S)-N-[5-chloro-4-[2-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]anilino]-1,2-dihydropyridin-5-yl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?

The canonical SMILES for (1R,9S)-N-[5-chloro-4-[2-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]anilino]-1,2-dihydropyridin-5-yl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide is O=C(Nc1cc(Cl)c(C2=CNC(Nc3cc(Cl)c(-c4ccc(OCC(F)(F)F)nc4)cc3F)C=C2)cc1F)N1[C@H]2CC[C@@H]1c1n[nH]c(=O)cc1C2.

What is the InChIKey of (1R,9S)-N-[5-chloro-4-[2-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]anilino]-1,2-dihydropyridin-5-yl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?

The InChIKey is QDKJIPFCFWQYCB-DULCWHBMSA-N. The full InChI is InChI=1S/C34H26Cl2F5N7O3/c35-22-11-26(24(37)9-21(22)17-2-6-31(43-14-17)51-15-34(39,40)41)44-29-5-1-16(13-42-29)20-10-25(38)27(12-23(20)36)45-33(50)48-19-3-4-28(48)32-18(7-19)8-30(49)46-47-32/h1-2,5-6,8-14,19,28-29,42,44H,3-4,7,15H2,(H,45,50)(H,46,49)/t19-,28+,29?/m0/s1.

What are the key properties of (1R,9S)-N-[5-chloro-4-[2-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]anilino]-1,2-dihydropyridin-5-yl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide?

(1R,9S)-N-[5-chloro-4-[2-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]anilino]-1,2-dihydropyridin-5-yl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide has a molecular weight of 746.52 g/mol, XLogP of 7.59, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-N-[5-chloro-4-[2-[5-chloro-2-fluoro-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]anilino]-1,2-dihydropyridin-5-yl]-2-fluorophenyl]-5-oxo-3,4,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide is sourced from PubChem (CID 172564261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).