5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C30H21F6N5O3 — CID 89370026

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3=O)ccc1F
InChIInChI=1S/C30H21F6N5O3/c31-15-6-13(7-16(32)10-15)8-22(25-17(2-1-5-38-25)14-3-4-21(33)20(9-14)29(37)44)39-23(42)12-41-26-18-11-19(18)27(43)24(26)28(40-41)30(34,35)36/h1-7,9-10,18-19,22H,8,11-12H2,(H2,37,44)(H,39,42)/t18?,19?,22-/m0/s1
InChIKeyXBLLVCCNRKJIRO-AJTFCVKESA-N
MW613.52 g/mol
LogP4.88
Rot. Bonds8

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 89370026) has the molecular formula C30H21F6N5O3 and a molecular weight of 613.52 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID89370026
Molecular FormulaC30H21F6N5O3
Molecular Weight613.52 g/mol
Exact Mass613.15
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3=O)ccc1F
InChIInChI=1S/C30H21F6N5O3/c31-15-6-13(7-16(32)10-15)8-22(25-17(2-1-5-38-25)14-3-4-21(33)20(9-14)29(37)44)39-23(42)12-41-26-18-11-19(18)27(43)24(26)28(40-41)30(34,35)36/h1-7,9-10,18-19,22H,8,11-12H2,(H2,37,44)(H,39,42)/t18?,19?,22-/m0/s1
InChIKeyXBLLVCCNRKJIRO-AJTFCVKESA-N
XLogP4.88
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.52
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 89370026) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C2CC2C3=O)ccc1F.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is XBLLVCCNRKJIRO-AJTFCVKESA-N. The full InChI is InChI=1S/C30H21F6N5O3/c31-15-6-13(7-16(32)10-15)8-22(25-17(2-1-5-38-25)14-3-4-21(33)20(9-14)29(37)44)39-23(42)12-41-26-18-11-19(18)27(43)24(26)28(40-41)30(34,35)36/h1-7,9-10,18-19,22H,8,11-12H2,(H2,37,44)(H,39,42)/t18?,19?,22-/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 613.52 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 89370026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).