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

C37H29F8N5O3 — CID 118955356

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2ccc(C#CC3(O)CCCC3)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)ccc1F
InChIInChI=1S/C37H29F8N5O3/c38-20-11-18(12-21(39)15-20)13-28(48-29(51)17-50-33-30(32(49-50)37(43,44)45)24-16-26(24)36(33,41)42)31-23(19-3-6-27(40)25(14-19)34(46)52)5-4-22(47-31)7-10-35(53)8-1-2-9-35/h3-6,11-12,14-15,24,26,28,53H,1-2,8-9,13,16-17H2,(H2,46,52)(H,48,51)/t24-,26+,28-/m0/s1
InChIKeyWGQACMPWGWGTMJ-YIOBJHAYSA-N
MW743.66 g/mol
LogP6.45
Rot. Bonds8

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 118955356) has the molecular formula C37H29F8N5O3 and a molecular weight of 743.66 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID118955356
Molecular FormulaC37H29F8N5O3
Molecular Weight743.66 g/mol
Exact Mass743.21
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2ccc(C#CC3(O)CCCC3)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)ccc1F
InChIInChI=1S/C37H29F8N5O3/c38-20-11-18(12-21(39)15-20)13-28(48-29(51)17-50-33-30(32(49-50)37(43,44)45)24-16-26(24)36(33,41)42)31-23(19-3-6-27(40)25(14-19)34(46)52)5-4-22(47-31)7-10-35(53)8-1-2-9-35/h3-6,11-12,14-15,24,26,28,53H,1-2,8-9,13,16-17H2,(H2,46,52)(H,48,51)/t24-,26+,28-/m0/s1
InChIKeyWGQACMPWGWGTMJ-YIOBJHAYSA-N
XLogP6.45
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.66
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-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-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide (CID 118955356) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2ccc(C#CC3(O)CCCC3)nc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)ccc1F.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is WGQACMPWGWGTMJ-YIOBJHAYSA-N. The full InChI is InChI=1S/C37H29F8N5O3/c38-20-11-18(12-21(39)15-20)13-28(48-29(51)17-50-33-30(32(49-50)37(43,44)45)24-16-26(24)36(33,41)42)31-23(19-3-6-27(40)25(14-19)34(46)52)5-4-22(47-31)7-10-35(53)8-1-2-9-35/h3-6,11-12,14-15,24,26,28,53H,1-2,8-9,13,16-17H2,(H2,46,52)(H,48,51)/t24-,26+,28-/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 743.66 g/mol, XLogP of 6.45, 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)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-6-[2-(1-hydroxycyclopentyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 118955356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).