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

C30H23F6N5O3 — CID 89370022

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5R)-5-hydroxy-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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)c3c2[C@H](O)[C@@H]2C[C@H]32)ccc1F
InChIInChI=1S/C30H23F6N5O3/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)12-41-26-24(18-11-19(18)27(26)43)28(40-41)30(34,35)36/h1-7,9-10,18-19,22,27,43H,8,11-12H2,(H2,37,44)(H,39,42)/t18-,19+,22-,27+/m0/s1
InChIKeyOAALGORGSMRMRZ-XDFSXZEMSA-N
MW615.53 g/mol
LogP4.73
Rot. Bonds8

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5R)-5-hydroxy-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 89370022) has the molecular formula C30H23F6N5O3 and a molecular weight of 615.53 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5R)-5-hydroxy-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5R)-5-hydroxy-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID89370022
Molecular FormulaC30H23F6N5O3
Molecular Weight615.53 g/mol
Exact Mass615.17
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5R)-5-hydroxy-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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)c3c2[C@H](O)[C@@H]2C[C@H]32)ccc1F
InChIInChI=1S/C30H23F6N5O3/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)12-41-26-24(18-11-19(18)27(26)43)28(40-41)30(34,35)36/h1-7,9-10,18-19,22,27,43H,8,11-12H2,(H2,37,44)(H,39,42)/t18-,19+,22-,27+/m0/s1
InChIKeyOAALGORGSMRMRZ-XDFSXZEMSA-N
XLogP4.73
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.53
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

CID 90167934
CID 90167934
CID 177379937
CID 177379937
CID 129129680
CID 129129680
CID 71185337
CID 71185337
CID 71185404
CID 71185404
CID 71185431
CID 71185431
CID 71185442
CID 71185442
CID 71186922
CID 71186922
CID 71204336
CID 71204336
CID 71204439
CID 71204439
CID 71204458
CID 71204458
CID 71204512
CID 71204512

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5R)-5-hydroxy-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5R)-5-hydroxy-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 89370022) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5R)-5-hydroxy-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5R)-5-hydroxy-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5R)-5-hydroxy-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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)c3c2[C@H](O)[C@@H]2C[C@H]32)ccc1F.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5R)-5-hydroxy-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is OAALGORGSMRMRZ-XDFSXZEMSA-N. The full InChI is InChI=1S/C30H23F6N5O3/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)12-41-26-24(18-11-19(18)27(26)43)28(40-41)30(34,35)36/h1-7,9-10,18-19,22,27,43H,8,11-12H2,(H2,37,44)(H,39,42)/t18-,19+,22-,27+/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5R)-5-hydroxy-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5R)-5-hydroxy-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 615.53 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 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-[(2S,4R,5R)-5-hydroxy-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 89370022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).