5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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]-3-pyridinyl]-2-fluorobenzamide

C36H25F10N5O3 — CID 118955202

IUPAC5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2ccc(C#CC3(O)CC(F)(F)C3)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/C36H25F10N5O3/c37-18-7-16(8-19(38)11-18)9-26(49-27(52)13-51-31-28(30(50-51)36(44,45)46)22-12-24(22)35(31,42)43)29-21(17-1-4-25(39)23(10-17)32(47)53)3-2-20(48-29)5-6-33(54)14-34(40,41)15-33/h1-4,7-8,10-11,22,24,26,54H,9,12-15H2,(H2,47,53)(H,49,52)/t22-,24+,26-/m0/s1
InChIKeyKDBUNLYDYSIOKD-FBILRYNDSA-N
MW765.61 g/mol
LogP6.30
Rot. Bonds8

About 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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]-3-pyridinyl]-2-fluorobenzamide

5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 118955202) has the molecular formula C36H25F10N5O3 and a molecular weight of 765.61 g/mol. Its IUPAC name is 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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]-3-pyridinyl]-2-fluorobenzamide
PubChem CID118955202
Molecular FormulaC36H25F10N5O3
Molecular Weight765.61 g/mol
Exact Mass765.18
IUPAC Name5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2ccc(C#CC3(O)CC(F)(F)C3)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/C36H25F10N5O3/c37-18-7-16(8-19(38)11-18)9-26(49-27(52)13-51-31-28(30(50-51)36(44,45)46)22-12-24(22)35(31,42)43)29-21(17-1-4-25(39)23(10-17)32(47)53)3-2-20(48-29)5-6-33(54)14-34(40,41)15-33/h1-4,7-8,10-11,22,24,26,54H,9,12-15H2,(H2,47,53)(H,49,52)/t22-,24+,26-/m0/s1
InChIKeyKDBUNLYDYSIOKD-FBILRYNDSA-N
XLogP6.30
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.61
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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]-3-pyridinyl]-2-fluorobenzamide (CID 118955202) is 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2ccc(C#CC3(O)CC(F)(F)C3)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-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is KDBUNLYDYSIOKD-FBILRYNDSA-N. The full InChI is InChI=1S/C36H25F10N5O3/c37-18-7-16(8-19(38)11-18)9-26(49-27(52)13-51-31-28(30(50-51)36(44,45)46)22-12-24(22)35(31,42)43)29-21(17-1-4-25(39)23(10-17)32(47)53)3-2-20(48-29)5-6-33(54)14-34(40,41)15-33/h1-4,7-8,10-11,22,24,26,54H,9,12-15H2,(H2,47,53)(H,49,52)/t22-,24+,26-/m0/s1.
What are the key properties of 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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]-3-pyridinyl]-2-fluorobenzamide?
5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 765.61 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-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]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 118955202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).