5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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-fluoro-N-methylbenzamide

C31H26F5N5O2 — CID 90162646

IUPAC5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C[C@H]2C[C@@H]32)ccc1F
InChIInChI=1S/C31H26F5N5O2/c1-37-31(43)22-10-16(4-5-23(22)34)20-3-2-6-38-28(20)24(9-15-7-18(32)13-19(33)8-15)39-26(42)14-41-25-12-17-11-21(17)27(25)29(40-41)30(35)36/h2-8,10,13,17,21,24,30H,9,11-12,14H2,1H3,(H,37,43)(H,39,42)/t17-,21-,24+/m1/s1
InChIKeyHVZQOLBCDBLRAT-JKHABCDFSA-N
MW595.57 g/mol
LogP5.42
Rot. Bonds9

About 5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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-fluoro-N-methylbenzamide

5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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-fluoro-N-methylbenzamide (PubChem CID 90162646) has the molecular formula C31H26F5N5O2 and a molecular weight of 595.57 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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-fluoro-N-methylbenzamide
PubChem CID90162646
Molecular FormulaC31H26F5N5O2
Molecular Weight595.57 g/mol
Exact Mass595.20
IUPAC Name5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C[C@H]2C[C@@H]32)ccc1F
InChIInChI=1S/C31H26F5N5O2/c1-37-31(43)22-10-16(4-5-23(22)34)20-3-2-6-38-28(20)24(9-15-7-18(32)13-19(33)8-15)39-26(42)14-41-25-12-17-11-21(17)27(25)29(40-41)30(35)36/h2-8,10,13,17,21,24,30H,9,11-12,14H2,1H3,(H,37,43)(H,39,42)/t17-,21-,24+/m1/s1
InChIKeyHVZQOLBCDBLRAT-JKHABCDFSA-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-[(2R,4R)-9-(difluoromethyl)-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-fluoro-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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-fluoro-N-methylbenzamide?
The IUPAC name of 5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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-fluoro-N-methylbenzamide (CID 90162646) is 5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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-fluoro-N-methylbenzamide is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C[C@H]2C[C@@H]32)ccc1F.
What is the InChIKey of 5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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-fluoro-N-methylbenzamide?
The InChIKey is HVZQOLBCDBLRAT-JKHABCDFSA-N. The full InChI is InChI=1S/C31H26F5N5O2/c1-37-31(43)22-10-16(4-5-23(22)34)20-3-2-6-38-28(20)24(9-15-7-18(32)13-19(33)8-15)39-26(42)14-41-25-12-17-11-21(17)27(25)29(40-41)30(35)36/h2-8,10,13,17,21,24,30H,9,11-12,14H2,1H3,(H,37,43)(H,39,42)/t17-,21-,24+/m1/s1.
What are the key properties of 5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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-fluoro-N-methylbenzamide?
5-[2-[(1S)-1-[[2-[(2R,4R)-9-(difluoromethyl)-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-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-[(2R,4R)-9-(difluoromethyl)-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-fluoro-N-methylbenzamide is sourced from PubChem (CID 90162646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).