3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

C29H24F5N5O3 — CID 71204401

About 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (PubChem CID 71204401) has the molecular formula C29H24F5N5O3 and a molecular weight of 585.53 g/mol. Its IUPAC name is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
• PubChem CID: 71204401
• Molecular Formula: C29H24F5N5O3
• Molecular Weight: 585.53 g/mol
• Exact Mass: 585.18
• IUPAC Name: 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide
• SMILES: NC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2COCC3)c1
• InChI: InChI=1S/C29H24F5N5O3/c30-19-9-16(10-20(31)13-19)11-23(26-21(5-2-7-36-26)17-3-1-4-18(12-17)28(35)41)37-25(40)14-39-24-15-42-8-6-22(24)27(38-39)29(32,33)34/h1-5,7,9-10,12-13,23H,6,8,11,14-15H2,(H2,35,41)(H,37,40)/t23-/m0/s1
• InChIKey: WZXOBKTZXDFKHO-QHCPKHFHSA-N
• XLogP: 4.51
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.53
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?

The IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide (CID 71204401) is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide.

What is the SMILES notation for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?

The canonical SMILES for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is NC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2COCC3)c1.

What is the InChIKey of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?

The InChIKey is WZXOBKTZXDFKHO-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H24F5N5O3/c30-19-9-16(10-20(31)13-19)11-23(26-21(5-2-7-36-26)17-3-1-4-18(12-17)28(35)41)37-25(40)14-39-24-15-42-8-6-22(24)27(38-39)29(32,33)34/h1-5,7,9-10,12-13,23H,6,8,11,14-15H2,(H2,35,41)(H,37,40)/t23-/m0/s1.

What are the key properties of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide?

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide has a molecular weight of 585.53 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 71204401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).