5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C31H25F6N5O2 — CID 90162518

IUPAC5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)C2CC32)ccc1F
InChIInChI=1S/C31H25F6N5O2/c1-38-31(44)21-10-15(4-5-22(21)34)18-3-2-6-39-27(18)23(9-14-7-16(32)11-17(33)8-14)40-24(43)13-42-29-25(28(41-42)30(36)37)19-12-20(19)26(29)35/h2-8,10-11,19-20,23,26,30H,9,12-13H2,1H3,(H,38,44)(H,40,43)/t19?,20?,23-,26?/m0/s1
InChIKeyRUVPESGBEFTAAL-FAFZRJFZSA-N
MW613.56 g/mol
LogP5.89
Rot. Bonds9

About 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 90162518) has the molecular formula C31H25F6N5O2 and a molecular weight of 613.56 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
PubChem CID90162518
Molecular FormulaC31H25F6N5O2
Molecular Weight613.56 g/mol
Exact Mass613.19
IUPAC Name5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)C2CC32)ccc1F
InChIInChI=1S/C31H25F6N5O2/c1-38-31(44)21-10-15(4-5-22(21)34)18-3-2-6-39-27(18)23(9-14-7-16(32)11-17(33)8-14)40-24(43)13-42-29-25(28(41-42)30(36)37)19-12-20(19)26(29)35/h2-8,10-11,19-20,23,26,30H,9,12-13H2,1H3,(H,38,44)(H,40,43)/t19?,20?,23-,26?/m0/s1
InChIKeyRUVPESGBEFTAAL-FAFZRJFZSA-N
XLogP5.89
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.56
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)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)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 90162518) is 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)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)c3c2C(F)C2CC32)ccc1F.
What is the InChIKey of 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The InChIKey is RUVPESGBEFTAAL-FAFZRJFZSA-N. The full InChI is InChI=1S/C31H25F6N5O2/c1-38-31(44)21-10-15(4-5-22(21)34)18-3-2-6-39-27(18)23(9-14-7-16(32)11-17(33)8-14)40-24(43)13-42-29-25(28(41-42)30(36)37)19-12-20(19)26(29)35/h2-8,10-11,19-20,23,26,30H,9,12-13H2,1H3,(H,38,44)(H,40,43)/t19?,20?,23-,26?/m0/s1.
What are the key properties of 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 613.56 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-fluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 90162518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).