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

C29H23F6N5O4S — CID 89350658

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCS(=O)(=O)C3)ccc1F
InChIInChI=1S/C29H23F6N5O4S/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)13-40-24-5-7-45(43,44)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)/t23-/m0/s1
InChIKeyGPICLCVJCANOSJ-QHCPKHFHSA-N
MW651.59 g/mol
LogP4.05
Rot. Bonds8

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

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 89350658) has the molecular formula C29H23F6N5O4S and a molecular weight of 651.59 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID89350658
Molecular FormulaC29H23F6N5O4S
Molecular Weight651.59 g/mol
Exact Mass651.14
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCS(=O)(=O)C3)ccc1F
InChIInChI=1S/C29H23F6N5O4S/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)13-40-24-5-7-45(43,44)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)/t23-/m0/s1
InChIKeyGPICLCVJCANOSJ-QHCPKHFHSA-N
XLogP4.05
TPSA137.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.59
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[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-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 89350658) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCS(=O)(=O)C3)ccc1F.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is GPICLCVJCANOSJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H23F6N5O4S/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)13-40-24-5-7-45(43,44)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)/t23-/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 651.59 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 89350658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).