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-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide

C38H31F8N5O3 — CID 118955268

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-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2ccc(C#CC3(O)CCCCC3)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/C38H31F8N5O3/c39-21-12-19(13-22(40)16-21)14-29(49-30(52)18-51-34-31(33(50-51)38(44,45)46)25-17-27(25)37(34,42)43)32-24(20-4-7-28(41)26(15-20)35(47)53)6-5-23(48-32)8-11-36(54)9-2-1-3-10-36/h4-7,12-13,15-16,25,27,29,54H,1-3,9-10,14,17-18H2,(H2,47,53)(H,49,52)/t25-,27+,29-/m0/s1
InChIKeyNQPQCBHLLBRPQI-BUAQGSAMSA-N
MW757.68 g/mol
LogP6.84
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-hydroxycyclohexyl)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-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 118955268) has the molecular formula C38H31F8N5O3 and a molecular weight of 757.68 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-hydroxycyclohexyl)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-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID118955268
Molecular FormulaC38H31F8N5O3
Molecular Weight757.68 g/mol
Exact Mass757.23
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-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2ccc(C#CC3(O)CCCCC3)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/C38H31F8N5O3/c39-21-12-19(13-22(40)16-21)14-29(49-30(52)18-51-34-31(33(50-51)38(44,45)46)25-17-27(25)37(34,42)43)32-24(20-4-7-28(41)26(15-20)35(47)53)6-5-23(48-32)8-11-36(54)9-2-1-3-10-36/h4-7,12-13,15-16,25,27,29,54H,1-3,9-10,14,17-18H2,(H2,47,53)(H,49,52)/t25-,27+,29-/m0/s1
InChIKeyNQPQCBHLLBRPQI-BUAQGSAMSA-N
XLogP6.84
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.68
LogP ≤ 56.84
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-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-hydroxycyclohexyl)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-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide (CID 118955268) 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-hydroxycyclohexyl)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-hydroxycyclohexyl)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-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2ccc(C#CC3(O)CCCCC3)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-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is NQPQCBHLLBRPQI-BUAQGSAMSA-N. The full InChI is InChI=1S/C38H31F8N5O3/c39-21-12-19(13-22(40)16-21)14-29(49-30(52)18-51-34-31(33(50-51)38(44,45)46)25-17-27(25)37(34,42)43)32-24(20-4-7-28(41)26(15-20)35(47)53)6-5-23(48-32)8-11-36(54)9-2-1-3-10-36/h4-7,12-13,15-16,25,27,29,54H,1-3,9-10,14,17-18H2,(H2,47,53)(H,49,52)/t25-,27+,29-/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-hydroxycyclohexyl)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-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 757.68 g/mol, XLogP of 6.84, 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-hydroxycyclohexyl)ethynyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 118955268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).