2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-indol-5-yl)-2-pyridinyl]ethyl]acetamide

C31H23F6N5O — CID 90162800

IUPAC2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-indol-5-yl)-2-pyridinyl]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C31H23F6N5O/c32-18-8-15(9-19(33)12-18)10-24(27-20(2-1-6-39-27)16-3-4-23-17(11-16)5-7-38-23)40-25(43)14-42-29-26(28(41-42)30(34)35)21-13-22(21)31(29,36)37/h1-9,11-12,21-22,24,30,38H,10,13-14H2,(H,40,43)/t21?,22?,24-/m0/s1
InChIKeyKVGZFUQBOROXGJ-IWAAJCSBSA-N
MW595.55 g/mol
LogP6.95
Rot. Bonds8

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

2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-indol-5-yl)-2-pyridinyl]ethyl]acetamide (PubChem CID 90162800) has the molecular formula C31H23F6N5O and a molecular weight of 595.55 g/mol. Its IUPAC name is 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-indol-5-yl)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-indol-5-yl)-2-pyridinyl]ethyl]acetamide
PubChem CID90162800
Molecular FormulaC31H23F6N5O
Molecular Weight595.55 g/mol
Exact Mass595.18
IUPAC Name2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-indol-5-yl)-2-pyridinyl]ethyl]acetamide
SMILESO=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C31H23F6N5O/c32-18-8-15(9-19(33)12-18)10-24(27-20(2-1-6-39-27)16-3-4-23-17(11-16)5-7-38-23)40-25(43)14-42-29-26(28(41-42)30(34)35)21-13-22(21)31(29,36)37/h1-9,11-12,21-22,24,30,38H,10,13-14H2,(H,40,43)/t21?,22?,24-/m0/s1
InChIKeyKVGZFUQBOROXGJ-IWAAJCSBSA-N
XLogP6.95
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.55
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-indol-5-yl)-2-pyridinyl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-indol-5-yl)-2-pyridinyl]ethyl]acetamide?
The IUPAC name of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-indol-5-yl)-2-pyridinyl]ethyl]acetamide (CID 90162800) is 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-indol-5-yl)-2-pyridinyl]ethyl]acetamide.
What is the SMILES notation for 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-indol-5-yl)-2-pyridinyl]ethyl]acetamide?
The canonical SMILES for 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-indol-5-yl)-2-pyridinyl]ethyl]acetamide is O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2[nH]ccc2c1.
What is the InChIKey of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-indol-5-yl)-2-pyridinyl]ethyl]acetamide?
The InChIKey is KVGZFUQBOROXGJ-IWAAJCSBSA-N. The full InChI is InChI=1S/C31H23F6N5O/c32-18-8-15(9-19(33)12-18)10-24(27-20(2-1-6-39-27)16-3-4-23-17(11-16)5-7-38-23)40-25(43)14-42-29-26(28(41-42)30(34)35)21-13-22(21)31(29,36)37/h1-9,11-12,21-22,24,30,38H,10,13-14H2,(H,40,43)/t21?,22?,24-/m0/s1.
What are the key properties of 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-indol-5-yl)-2-pyridinyl]ethyl]acetamide?
2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-indol-5-yl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 595.55 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(1H-indol-5-yl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 90162800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).