5-[2-[(1S)-1-[[2-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C31H26F5N5O2 — CID 71204549

IUPAC5-[2-[(1S)-1-[[2-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-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)Cn2nc3c(c2C(F)F)CC2CC32)ccc1F
InChIInChI=1S/C31H26F5N5O2/c1-37-31(43)22-10-16(4-5-24(22)34)20-3-2-6-38-28(20)25(9-15-7-18(32)13-19(33)8-15)39-26(42)14-41-29(30(35)36)23-12-17-11-21(17)27(23)40-41/h2-8,10,13,17,21,25,30H,9,11-12,14H2,1H3,(H,37,43)(H,39,42)/t17?,21?,25-/m0/s1
InChIKeyGNOZELNIWXPOQS-FMYUDYQQSA-N
MW595.57 g/mol
LogP5.42
Rot. Bonds9

About 5-[2-[(1S)-1-[[2-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

5-[2-[(1S)-1-[[2-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 71204549) has the molecular formula C31H26F5N5O2 and a molecular weight of 595.57 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[[2-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
PubChem CID71204549
Molecular FormulaC31H26F5N5O2
Molecular Weight595.57 g/mol
Exact Mass595.20
IUPAC Name5-[2-[(1S)-1-[[2-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-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)Cn2nc3c(c2C(F)F)CC2CC32)ccc1F
InChIInChI=1S/C31H26F5N5O2/c1-37-31(43)22-10-16(4-5-24(22)34)20-3-2-6-38-28(20)25(9-15-7-18(32)13-19(33)8-15)39-26(42)14-41-29(30(35)36)23-12-17-11-21(17)27(23)40-41/h2-8,10,13,17,21,25,30H,9,11-12,14H2,1H3,(H,37,43)(H,39,42)/t17?,21?,25-/m0/s1
InChIKeyGNOZELNIWXPOQS-FMYUDYQQSA-N
XLogP5.42
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.57
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(1S)-1-[[2-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[2-[(1S)-1-[[2-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 71204549) is 5-[2-[(1S)-1-[[2-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-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-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[[2-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-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)Cn2nc3c(c2C(F)F)CC2CC32)ccc1F.
What is the InChIKey of 5-[2-[(1S)-1-[[2-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The InChIKey is GNOZELNIWXPOQS-FMYUDYQQSA-N. The full InChI is InChI=1S/C31H26F5N5O2/c1-37-31(43)22-10-16(4-5-24(22)34)20-3-2-6-38-28(20)25(9-15-7-18(32)13-19(33)8-15)39-26(42)14-41-29(30(35)36)23-12-17-11-21(17)27(23)40-41/h2-8,10,13,17,21,25,30H,9,11-12,14H2,1H3,(H,37,43)(H,39,42)/t17?,21?,25-/m0/s1.
What are the key properties of 5-[2-[(1S)-1-[[2-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
5-[2-[(1S)-1-[[2-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 595.57 g/mol, XLogP of 5.42, 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-[7-(difluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 71204549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).