5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5S)-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-fluoro-N-methylbenzamide

C31H25F6N5O3 — CID 90162639

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5S)-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-fluoro-N-methylbenzamide
SMILESCNC(=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/C31H25F6N5O3/c1-38-30(45)21-10-15(4-5-22(21)34)18-3-2-6-39-26(18)23(9-14-7-16(32)11-17(33)8-14)40-24(43)13-42-27-25(19-12-20(19)28(27)44)29(41-42)31(35,36)37/h2-8,10-11,19-20,23,28,44H,9,12-13H2,1H3,(H,38,45)(H,40,43)/t19-,20+,23-,28-/m0/s1
InChIKeyQABQFDFESKJBLL-KDFLJMILSA-N
MW629.56 g/mol
LogP4.99
Rot. Bonds8

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5S)-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-fluoro-N-methylbenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5S)-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-fluoro-N-methylbenzamide (PubChem CID 90162639) has the molecular formula C31H25F6N5O3 and a molecular weight of 629.56 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5S)-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-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5S)-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-fluoro-N-methylbenzamide
PubChem CID90162639
Molecular FormulaC31H25F6N5O3
Molecular Weight629.56 g/mol
Exact Mass629.19
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5S)-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-fluoro-N-methylbenzamide
SMILESCNC(=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/C31H25F6N5O3/c1-38-30(45)21-10-15(4-5-22(21)34)18-3-2-6-39-26(18)23(9-14-7-16(32)11-17(33)8-14)40-24(43)13-42-27-25(19-12-20(19)28(27)44)29(41-42)31(35,36)37/h2-8,10-11,19-20,23,28,44H,9,12-13H2,1H3,(H,38,45)(H,40,43)/t19-,20+,23-,28-/m0/s1
InChIKeyQABQFDFESKJBLL-KDFLJMILSA-N
XLogP4.99
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.56
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5S)-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-fluoro-N-methylbenzamide 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,5S)-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-fluoro-N-methylbenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5S)-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-fluoro-N-methylbenzamide (CID 90162639) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5S)-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-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5S)-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-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5S)-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-fluoro-N-methylbenzamide is CNC(=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,5S)-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-fluoro-N-methylbenzamide?
The InChIKey is QABQFDFESKJBLL-KDFLJMILSA-N. The full InChI is InChI=1S/C31H25F6N5O3/c1-38-30(45)21-10-15(4-5-22(21)34)18-3-2-6-39-26(18)23(9-14-7-16(32)11-17(33)8-14)40-24(43)13-42-27-25(19-12-20(19)28(27)44)29(41-42)31(35,36)37/h2-8,10-11,19-20,23,28,44H,9,12-13H2,1H3,(H,38,45)(H,40,43)/t19-,20+,23-,28-/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5S)-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-fluoro-N-methylbenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R,5S)-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-fluoro-N-methylbenzamide has a molecular weight of 629.56 g/mol, XLogP of 4.99, 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,5S)-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-fluoro-N-methylbenzamide is sourced from PubChem (CID 90162639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).