5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C29H23F6N5O3 — CID 90150267

IUPAC5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCOC3)ccc1F
InChIInChI=1S/C29H23F6N5O3/c30-17-8-15(9-18(31)12-17)10-23(26-19(2-1-6-37-26)16-3-4-22(32)20(11-16)28(36)42)38-25(41)13-40-24-5-7-43-14-21(24)27(39-40)29(33,34)35/h1-4,6,8-9,11-12,23H,5,7,10,13-14H2,(H2,36,42)(H,38,41)
InChIKeyIFVIHSSRFFJQDB-UHFFFAOYSA-N
MW603.52 g/mol
LogP4.65
Rot. Bonds8

About 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 90150267) has the molecular formula C29H23F6N5O3 and a molecular weight of 603.52 g/mol. Its IUPAC name is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID90150267
Molecular FormulaC29H23F6N5O3
Molecular Weight603.52 g/mol
Exact Mass603.17
IUPAC Name5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCOC3)ccc1F
InChIInChI=1S/C29H23F6N5O3/c30-17-8-15(9-18(31)12-17)10-23(26-19(2-1-6-37-26)16-3-4-22(32)20(11-16)28(36)42)38-25(41)13-40-24-5-7-43-14-21(24)27(39-40)29(33,34)35/h1-4,6,8-9,11-12,23H,5,7,10,13-14H2,(H2,36,42)(H,38,41)
InChIKeyIFVIHSSRFFJQDB-UHFFFAOYSA-N
XLogP4.65
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.52
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 90150267) is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCOC3)ccc1F.
What is the InChIKey of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is IFVIHSSRFFJQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F6N5O3/c30-17-8-15(9-18(31)12-17)10-23(26-19(2-1-6-37-26)16-3-4-22(32)20(11-16)28(36)42)38-25(41)13-40-24-5-7-43-14-21(24)27(39-40)29(33,34)35/h1-4,6,8-9,11-12,23H,5,7,10,13-14H2,(H2,36,42)(H,38,41).
What are the key properties of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 603.52 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 90150267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).