N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]-2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C30H23F5N6O — CID 71187022

About N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]-2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]-2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 71187022) has the molecular formula C30H23F5N6O and a molecular weight of 578.55 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]-2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]-2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• PubChem CID: 71187022
• Molecular Formula: C30H23F5N6O
• Molecular Weight: 578.55 g/mol
• Exact Mass: 578.19
• IUPAC Name: N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]-2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
• SMILES: O=C(Cn1nc(C(F)(F)F)c2c1CC1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2[nH]ccc2c1
• InChI: InChI=1S/C30H23F5N6O/c31-19-6-15(7-20(32)12-19)8-23(27-21(2-1-4-36-27)18-9-16-3-5-37-29(16)38-13-18)39-25(42)14-41-24-11-17-10-22(17)26(24)28(40-41)30(33,34)35/h1-7,9,12-13,17,22-23H,8,10-11,14H2,(H,37,38)(H,39,42)/t17?,22?,23-/m0/s1
• InChIKey: IOJANVQJCHEABQ-KGBGCIRMSA-N
• XLogP: 5.88
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.55
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]-2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]-2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 71187022) is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]-2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]-2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]-2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is O=C(Cn1nc(C(F)(F)F)c2c1CC1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2[nH]ccc2c1.

What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]-2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

The InChIKey is IOJANVQJCHEABQ-KGBGCIRMSA-N. The full InChI is InChI=1S/C30H23F5N6O/c31-19-6-15(7-20(32)12-19)8-23(27-21(2-1-4-36-27)18-9-16-3-5-37-29(16)38-13-18)39-25(42)14-41-24-11-17-10-22(17)26(24)28(40-41)30(33,34)35/h1-7,9,12-13,17,22-23H,8,10-11,14H2,(H,37,38)(H,39,42)/t17?,22?,23-/m0/s1.

What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]-2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]-2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 578.55 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]-2-[9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 71187022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).