5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-7-oxo-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C31H24F5N5O3 — CID 71184914

IUPAC5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-7-oxo-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C2CC(C2)C3=O)ccc1F
InChIInChI=1S/C31H24F5N5O3/c32-18-6-14(7-19(33)12-18)8-23(26-20(2-1-5-38-26)15-3-4-22(34)21(11-15)31(37)44)39-24(42)13-41-28-16-9-17(10-16)29(43)25(28)27(40-41)30(35)36/h1-7,11-12,16-17,23,30H,8-10,13H2,(H2,37,44)(H,39,42)/t16?,17?,23-/m0/s1
InChIKeyMKTFWVONPVSNOU-OCJFHSIUSA-N
MW609.56 g/mol
LogP5.19
Rot. Bonds9

About 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-7-oxo-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-7-oxo-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71184914) has the molecular formula C31H24F5N5O3 and a molecular weight of 609.56 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-7-oxo-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-7-oxo-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID71184914
Molecular FormulaC31H24F5N5O3
Molecular Weight609.56 g/mol
Exact Mass609.18
IUPAC Name5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-7-oxo-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C2CC(C2)C3=O)ccc1F
InChIInChI=1S/C31H24F5N5O3/c32-18-6-14(7-19(33)12-18)8-23(26-20(2-1-5-38-26)15-3-4-22(34)21(11-15)31(37)44)39-24(42)13-41-28-16-9-17(10-16)29(43)25(28)27(40-41)30(35)36/h1-7,11-12,16-17,23,30H,8-10,13H2,(H2,37,44)(H,39,42)/t16?,17?,23-/m0/s1
InChIKeyMKTFWVONPVSNOU-OCJFHSIUSA-N
XLogP5.19
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.56
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-7-oxo-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-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-(difluoromethyl)-7-oxo-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-7-oxo-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71184914) is 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-7-oxo-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-7-oxo-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-7-oxo-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C2CC(C2)C3=O)ccc1F.
What is the InChIKey of 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-7-oxo-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is MKTFWVONPVSNOU-OCJFHSIUSA-N. The full InChI is InChI=1S/C31H24F5N5O3/c32-18-6-14(7-19(33)12-18)8-23(26-20(2-1-5-38-26)15-3-4-22(34)21(11-15)31(37)44)39-24(42)13-41-28-16-9-17(10-16)29(43)25(28)27(40-41)30(35)36/h1-7,11-12,16-17,23,30H,8-10,13H2,(H2,37,44)(H,39,42)/t16?,17?,23-/m0/s1.
What are the key properties of 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-7-oxo-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-7-oxo-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 609.56 g/mol, XLogP of 5.19, 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-(difluoromethyl)-7-oxo-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71184914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).