5-[2-[(1S)-1-[[2-[5,5-difluoro-9-(methyliminomethyl)-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-fluorobenzamide

C31H25F5N6O2 — CID 135215853

IUPAC5-[2-[(1S)-1-[[2-[5,5-difluoro-9-(methyliminomethyl)-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-fluorobenzamide
SMILESC/N=C/c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C1CC1C2(F)F
InChIInChI=1S/C31H25F5N6O2/c1-38-13-25-27-20-12-22(20)31(35,36)29(27)42(41-25)14-26(43)40-24(9-15-7-17(32)11-18(33)8-15)28-19(3-2-6-39-28)16-4-5-23(34)21(10-16)30(37)44/h2-8,10-11,13,20,22,24H,9,12,14H2,1H3,(H2,37,44)(H,40,43)/b38-13+/t20?,22?,24-/m0/s1
InChIKeyKZQBKSUTYLJLTD-XTQBDYMCSA-N
MW608.57 g/mol
LogP4.82
Rot. Bonds9

About 5-[2-[(1S)-1-[[2-[5,5-difluoro-9-(methyliminomethyl)-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-fluorobenzamide

5-[2-[(1S)-1-[[2-[5,5-difluoro-9-(methyliminomethyl)-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-fluorobenzamide (PubChem CID 135215853) has the molecular formula C31H25F5N6O2 and a molecular weight of 608.57 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[5,5-difluoro-9-(methyliminomethyl)-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-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[[2-[5,5-difluoro-9-(methyliminomethyl)-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-fluorobenzamide
PubChem CID135215853
Molecular FormulaC31H25F5N6O2
Molecular Weight608.57 g/mol
Exact Mass608.20
IUPAC Name5-[2-[(1S)-1-[[2-[5,5-difluoro-9-(methyliminomethyl)-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-fluorobenzamide
SMILESC/N=C/c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C1CC1C2(F)F
InChIInChI=1S/C31H25F5N6O2/c1-38-13-25-27-20-12-22(20)31(35,36)29(27)42(41-25)14-26(43)40-24(9-15-7-17(32)11-18(33)8-15)28-19(3-2-6-39-28)16-4-5-23(34)21(10-16)30(37)44/h2-8,10-11,13,20,22,24H,9,12,14H2,1H3,(H2,37,44)(H,40,43)/b38-13+/t20?,22?,24-/m0/s1
InChIKeyKZQBKSUTYLJLTD-XTQBDYMCSA-N
XLogP4.82
TPSA115.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.57
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[2-[(1S)-1-[[2-[5,5-difluoro-9-(methyliminomethyl)-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-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[5,5-difluoro-9-(methyliminomethyl)-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-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-1-[[2-[5,5-difluoro-9-(methyliminomethyl)-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-fluorobenzamide (CID 135215853) is 5-[2-[(1S)-1-[[2-[5,5-difluoro-9-(methyliminomethyl)-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-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-1-[[2-[5,5-difluoro-9-(methyliminomethyl)-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-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[[2-[5,5-difluoro-9-(methyliminomethyl)-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-fluorobenzamide is C/N=C/c1nn(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)c2c1C1CC1C2(F)F.
What is the InChIKey of 5-[2-[(1S)-1-[[2-[5,5-difluoro-9-(methyliminomethyl)-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-fluorobenzamide?
The InChIKey is KZQBKSUTYLJLTD-XTQBDYMCSA-N. The full InChI is InChI=1S/C31H25F5N6O2/c1-38-13-25-27-20-12-22(20)31(35,36)29(27)42(41-25)14-26(43)40-24(9-15-7-17(32)11-18(33)8-15)28-19(3-2-6-39-28)16-4-5-23(34)21(10-16)30(37)44/h2-8,10-11,13,20,22,24H,9,12,14H2,1H3,(H2,37,44)(H,40,43)/b38-13+/t20?,22?,24-/m0/s1.
What are the key properties of 5-[2-[(1S)-1-[[2-[5,5-difluoro-9-(methyliminomethyl)-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-fluorobenzamide?
5-[2-[(1S)-1-[[2-[5,5-difluoro-9-(methyliminomethyl)-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-fluorobenzamide has a molecular weight of 608.57 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[[2-[5,5-difluoro-9-(methyliminomethyl)-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-fluorobenzamide is sourced from PubChem (CID 135215853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).