5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-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-fluoro-N-methylbenzamide

C32H28F5N5O2 — CID 71204527

IUPAC5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-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-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C2CC(C3)C2)ccc1F
InChIInChI=1S/C32H28F5N5O2/c1-38-32(44)23-13-18(4-5-25(23)35)22-3-2-6-39-28(22)26(12-17-9-20(33)14-21(34)10-17)40-27(43)15-42-30-19-7-16(8-19)11-24(30)29(41-42)31(36)37/h2-6,9-10,13-14,16,19,26,31H,7-8,11-12,15H2,1H3,(H,38,44)(H,40,43)/t16?,19?,26-/m0/s1
InChIKeyFINICISCGSKWOH-GTIOVZTQSA-N
MW609.60 g/mol
LogP5.81
Rot. Bonds9

About 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-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-fluoro-N-methylbenzamide

5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-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-fluoro-N-methylbenzamide (PubChem CID 71204527) has the molecular formula C32H28F5N5O2 and a molecular weight of 609.60 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-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-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-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-fluoro-N-methylbenzamide
PubChem CID71204527
Molecular FormulaC32H28F5N5O2
Molecular Weight609.60 g/mol
Exact Mass609.22
IUPAC Name5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-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-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C2CC(C3)C2)ccc1F
InChIInChI=1S/C32H28F5N5O2/c1-38-32(44)23-13-18(4-5-25(23)35)22-3-2-6-39-28(22)26(12-17-9-20(33)14-21(34)10-17)40-27(43)15-42-30-19-7-16(8-19)11-24(30)29(41-42)31(36)37/h2-6,9-10,13-14,16,19,26,31H,7-8,11-12,15H2,1H3,(H,38,44)(H,40,43)/t16?,19?,26-/m0/s1
InChIKeyFINICISCGSKWOH-GTIOVZTQSA-N
XLogP5.81
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.60
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-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-fluoro-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-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-fluoro-N-methylbenzamide?
The IUPAC name of 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-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-fluoro-N-methylbenzamide (CID 71204527) is 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-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-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-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-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-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-fluoro-N-methylbenzamide is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C2CC(C3)C2)ccc1F.
What is the InChIKey of 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-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-fluoro-N-methylbenzamide?
The InChIKey is FINICISCGSKWOH-GTIOVZTQSA-N. The full InChI is InChI=1S/C32H28F5N5O2/c1-38-32(44)23-13-18(4-5-25(23)35)22-3-2-6-39-28(22)26(12-17-9-20(33)14-21(34)10-17)40-27(43)15-42-30-19-7-16(8-19)11-24(30)29(41-42)31(36)37/h2-6,9-10,13-14,16,19,26,31H,7-8,11-12,15H2,1H3,(H,38,44)(H,40,43)/t16?,19?,26-/m0/s1.
What are the key properties of 5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-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-fluoro-N-methylbenzamide?
5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-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-fluoro-N-methylbenzamide has a molecular weight of 609.60 g/mol, XLogP of 5.81, 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-[5-(difluoromethyl)-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-fluoro-N-methylbenzamide is sourced from PubChem (CID 71204527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).