(5S)-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(4S)-5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-5-methylcyclohexa-1,3-diene-1-carboxamide

C31H25F8N5O2 — CID 118357876

IUPAC(5S)-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(4S)-5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-5-methylcyclohexa-1,3-diene-1-carboxamide
SMILESC[C@@]1(c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C2C[C@@H]2C3(F)F)C=CC(F)=C(C(N)=O)C1
InChIInChI=1S/C31H25F8N5O2/c1-29(5-4-21(34)18(12-29)28(40)46)19-3-2-6-41-25(19)22(9-14-7-15(32)10-16(33)8-14)42-23(45)13-44-26-17-11-20(17)30(35,36)24(26)27(43-44)31(37,38)39/h2-8,10,17,20,22H,9,11-13H2,1H3,(H2,40,46)(H,42,45)/t17?,20-,22-,29+/m0/s1
InChIKeyUIZCUGVUFNBTGY-NKLHCMCTSA-N
MW651.56 g/mol
LogP5.81
Rot. Bonds8

About (5S)-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(4S)-5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-5-methylcyclohexa-1,3-diene-1-carboxamide

(5S)-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(4S)-5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-5-methylcyclohexa-1,3-diene-1-carboxamide (PubChem CID 118357876) has the molecular formula C31H25F8N5O2 and a molecular weight of 651.56 g/mol. Its IUPAC name is (5S)-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(4S)-5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-5-methylcyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name(5S)-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(4S)-5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-5-methylcyclohexa-1,3-diene-1-carboxamide
PubChem CID118357876
Molecular FormulaC31H25F8N5O2
Molecular Weight651.56 g/mol
Exact Mass651.19
IUPAC Name(5S)-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(4S)-5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-5-methylcyclohexa-1,3-diene-1-carboxamide
SMILESC[C@@]1(c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C2C[C@@H]2C3(F)F)C=CC(F)=C(C(N)=O)C1
InChIInChI=1S/C31H25F8N5O2/c1-29(5-4-21(34)18(12-29)28(40)46)19-3-2-6-41-25(19)22(9-14-7-15(32)10-16(33)8-14)42-23(45)13-44-26-17-11-20(17)30(35,36)24(26)27(43-44)31(37,38)39/h2-8,10,17,20,22H,9,11-13H2,1H3,(H2,40,46)(H,42,45)/t17?,20-,22-,29+/m0/s1
InChIKeyUIZCUGVUFNBTGY-NKLHCMCTSA-N
XLogP5.81
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.56
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S)-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(4S)-5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-5-methylcyclohexa-1,3-diene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(4S)-5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-5-methylcyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of (5S)-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(4S)-5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-5-methylcyclohexa-1,3-diene-1-carboxamide (CID 118357876) is (5S)-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(4S)-5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-5-methylcyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for (5S)-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(4S)-5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-5-methylcyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for (5S)-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(4S)-5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-5-methylcyclohexa-1,3-diene-1-carboxamide is C[C@@]1(c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C2C[C@@H]2C3(F)F)C=CC(F)=C(C(N)=O)C1.
What is the InChIKey of (5S)-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(4S)-5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-5-methylcyclohexa-1,3-diene-1-carboxamide?
The InChIKey is UIZCUGVUFNBTGY-NKLHCMCTSA-N. The full InChI is InChI=1S/C31H25F8N5O2/c1-29(5-4-21(34)18(12-29)28(40)46)19-3-2-6-41-25(19)22(9-14-7-15(32)10-16(33)8-14)42-23(45)13-44-26-17-11-20(17)30(35,36)24(26)27(43-44)31(37,38)39/h2-8,10,17,20,22H,9,11-13H2,1H3,(H2,40,46)(H,42,45)/t17?,20-,22-,29+/m0/s1.
What are the key properties of (5S)-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(4S)-5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-5-methylcyclohexa-1,3-diene-1-carboxamide?
(5S)-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(4S)-5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-5-methylcyclohexa-1,3-diene-1-carboxamide has a molecular weight of 651.56 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(4S)-5,5-difluoro-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-5-methylcyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 118357876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).