[4-(2-bromo-4-fluorophenyl)-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]carbamic acid

C25H24BrF4N5O4 — CID 121305044

IUPAC[4-(2-bromo-4-fluorophenyl)-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]carbamic acid
SMILESO=C(O)NC(CCc1ccc(F)cc1Br)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1
InChIInChI=1S/C25H24BrF4N5O4/c26-18-11-16(27)6-4-15(18)5-7-19(32-23(38)39)21(36)34-10-8-20-24(13-34,12-17-3-1-2-9-31-17)22(37)35(33-20)14-25(28,29)30/h1-4,6,9,11,19,32H,5,7-8,10,12-14H2,(H,38,39)
InChIKeySWBDPMNPULIQGD-UHFFFAOYSA-N
MW614.39 g/mol
LogP3.77
Rot. Bonds8

About [4-(2-bromo-4-fluorophenyl)-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]carbamic acid

[4-(2-bromo-4-fluorophenyl)-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]carbamic acid (PubChem CID 121305044) has the molecular formula C25H24BrF4N5O4 and a molecular weight of 614.39 g/mol. Its IUPAC name is [4-(2-bromo-4-fluorophenyl)-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-(2-bromo-4-fluorophenyl)-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]carbamic acid
PubChem CID121305044
Molecular FormulaC25H24BrF4N5O4
Molecular Weight614.39 g/mol
Exact Mass613.09
IUPAC Name[4-(2-bromo-4-fluorophenyl)-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]carbamic acid
SMILESO=C(O)NC(CCc1ccc(F)cc1Br)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1
InChIInChI=1S/C25H24BrF4N5O4/c26-18-11-16(27)6-4-15(18)5-7-19(32-23(38)39)21(36)34-10-8-20-24(13-34,12-17-3-1-2-9-31-17)22(37)35(33-20)14-25(28,29)30/h1-4,6,9,11,19,32H,5,7-8,10,12-14H2,(H,38,39)
InChIKeySWBDPMNPULIQGD-UHFFFAOYSA-N
XLogP3.77
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.39
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-(2-bromo-4-fluorophenyl)-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(2-bromo-4-fluorophenyl)-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]carbamic acid?
The IUPAC name of [4-(2-bromo-4-fluorophenyl)-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]carbamic acid (CID 121305044) is [4-(2-bromo-4-fluorophenyl)-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for [4-(2-bromo-4-fluorophenyl)-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]carbamic acid?
The canonical SMILES for [4-(2-bromo-4-fluorophenyl)-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]carbamic acid is O=C(O)NC(CCc1ccc(F)cc1Br)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1.
What is the InChIKey of [4-(2-bromo-4-fluorophenyl)-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]carbamic acid?
The InChIKey is SWBDPMNPULIQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF4N5O4/c26-18-11-16(27)6-4-15(18)5-7-19(32-23(38)39)21(36)34-10-8-20-24(13-34,12-17-3-1-2-9-31-17)22(37)35(33-20)14-25(28,29)30/h1-4,6,9,11,19,32H,5,7-8,10,12-14H2,(H,38,39).
What are the key properties of [4-(2-bromo-4-fluorophenyl)-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]carbamic acid?
[4-(2-bromo-4-fluorophenyl)-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]carbamic acid has a molecular weight of 614.39 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromo-4-fluorophenyl)-1-oxo-1-[3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 121305044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).