3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[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]-6-fluorocyclohexa-2,4-diene-1-carboxamide

C30H23F8N5O2 — CID 118357826

IUPAC3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[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]-6-fluorocyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1C=C(c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C2CC32)C=CC1F
InChIInChI=1S/C30H23F8N5O2/c31-15-6-13(7-16(32)10-15)8-22(25-17(2-1-5-40-25)14-3-4-21(33)19(9-14)28(39)45)41-23(44)12-43-27-24(26(42-43)30(36,37)38)18-11-20(18)29(27,34)35/h1-7,9-10,18-22H,8,11-12H2,(H2,39,45)(H,41,44)/t18?,19?,20?,21?,22-/m0/s1
InChIKeyUFNYSEKOFMBHMG-BLJKDTPWSA-N
MW637.53 g/mol
LogP5.28
Rot. Bonds8

About 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[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]-6-fluorocyclohexa-2,4-diene-1-carboxamide

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[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]-6-fluorocyclohexa-2,4-diene-1-carboxamide (PubChem CID 118357826) has the molecular formula C30H23F8N5O2 and a molecular weight of 637.53 g/mol. Its IUPAC name is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[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]-6-fluorocyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[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]-6-fluorocyclohexa-2,4-diene-1-carboxamide
PubChem CID118357826
Molecular FormulaC30H23F8N5O2
Molecular Weight637.53 g/mol
Exact Mass637.17
IUPAC Name3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[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]-6-fluorocyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1C=C(c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C2CC32)C=CC1F
InChIInChI=1S/C30H23F8N5O2/c31-15-6-13(7-16(32)10-15)8-22(25-17(2-1-5-40-25)14-3-4-21(33)19(9-14)28(39)45)41-23(44)12-43-27-24(26(42-43)30(36,37)38)18-11-20(18)29(27,34)35/h1-7,9-10,18-22H,8,11-12H2,(H2,39,45)(H,41,44)/t18?,19?,20?,21?,22-/m0/s1
InChIKeyUFNYSEKOFMBHMG-BLJKDTPWSA-N
XLogP5.28
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.53
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[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]-6-fluorocyclohexa-2,4-diene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[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]-6-fluorocyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[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]-6-fluorocyclohexa-2,4-diene-1-carboxamide (CID 118357826) is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[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]-6-fluorocyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[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]-6-fluorocyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[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]-6-fluorocyclohexa-2,4-diene-1-carboxamide is NC(=O)C1C=C(c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C2CC32)C=CC1F.
What is the InChIKey of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[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]-6-fluorocyclohexa-2,4-diene-1-carboxamide?
The InChIKey is UFNYSEKOFMBHMG-BLJKDTPWSA-N. The full InChI is InChI=1S/C30H23F8N5O2/c31-15-6-13(7-16(32)10-15)8-22(25-17(2-1-5-40-25)14-3-4-21(33)19(9-14)28(39)45)41-23(44)12-43-27-24(26(42-43)30(36,37)38)18-11-20(18)29(27,34)35/h1-7,9-10,18-22H,8,11-12H2,(H2,39,45)(H,41,44)/t18?,19?,20?,21?,22-/m0/s1.
What are the key properties of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[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]-6-fluorocyclohexa-2,4-diene-1-carboxamide?
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[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]-6-fluorocyclohexa-2,4-diene-1-carboxamide has a molecular weight of 637.53 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[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]-6-fluorocyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 118357826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).