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

C29H24F5N5O4S — CID 71204462

IUPAC5-[2-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cccc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCS(=O)(=O)C3)ccc1F
InChIInChI=1S/C29H24F5N5O4S/c30-18-4-1-3-16(11-18)12-23(26-19(5-2-9-36-26)17-6-7-22(31)20(13-17)28(35)41)37-25(40)14-39-24-8-10-44(42,43)15-21(24)27(38-39)29(32,33)34/h1-7,9,11,13,23H,8,10,12,14-15H2,(H2,35,41)(H,37,40)/t23-/m0/s1
InChIKeyDMPBQWXUIIVSMB-QHCPKHFHSA-N
MW633.60 g/mol
LogP3.91
Rot. Bonds8

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

5-[2-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71204462) has the molecular formula C29H24F5N5O4S and a molecular weight of 633.60 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID71204462
Molecular FormulaC29H24F5N5O4S
Molecular Weight633.60 g/mol
Exact Mass633.15
IUPAC Name5-[2-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cccc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCS(=O)(=O)C3)ccc1F
InChIInChI=1S/C29H24F5N5O4S/c30-18-4-1-3-16(11-18)12-23(26-19(5-2-9-36-26)17-6-7-22(31)20(13-17)28(35)41)37-25(40)14-39-24-8-10-44(42,43)15-21(24)27(38-39)29(32,33)34/h1-7,9,11,13,23H,8,10,12,14-15H2,(H2,35,41)(H,37,40)/t23-/m0/s1
InChIKeyDMPBQWXUIIVSMB-QHCPKHFHSA-N
XLogP3.91
TPSA137.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.60
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71204462) is 5-[2-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cccc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCS(=O)(=O)C3)ccc1F.
What is the InChIKey of 5-[2-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is DMPBQWXUIIVSMB-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H24F5N5O4S/c30-18-4-1-3-16(11-18)12-23(26-19(5-2-9-36-26)17-6-7-22(31)20(13-17)28(35)41)37-25(40)14-39-24-8-10-44(42,43)15-21(24)27(38-39)29(32,33)34/h1-7,9,11,13,23H,8,10,12,14-15H2,(H2,35,41)(H,37,40)/t23-/m0/s1.
What are the key properties of 5-[2-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 633.60 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]-2-(3-fluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71204462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).