4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one

C31H34F3N5O4 — CID 10304088

IUPAC4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one
SMILESCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIInChI=1S/C31H34F3N5O4/c1-20(40)37-15-12-26-25(18-37)30(21-6-8-22(9-7-21)31(32,33)34)35-38(26)17-24(41)16-36-13-10-23(11-14-36)39-27-4-2-3-5-28(27)43-19-29(39)42/h2-9,23-24,41H,10-19H2,1H3
InChIKeySGSPOYZDDMQIAD-UHFFFAOYSA-N
MW597.64 g/mol
LogP3.72
Rot. Bonds6

About 4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one

4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one (PubChem CID 10304088) has the molecular formula C31H34F3N5O4 and a molecular weight of 597.64 g/mol. Its IUPAC name is 4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one
PubChem CID10304088
Molecular FormulaC31H34F3N5O4
Molecular Weight597.64 g/mol
Exact Mass597.26
IUPAC Name4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one
SMILESCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1
InChIInChI=1S/C31H34F3N5O4/c1-20(40)37-15-12-26-25(18-37)30(21-6-8-22(9-7-21)31(32,33)34)35-38(26)17-24(41)16-36-13-10-23(11-14-36)39-27-4-2-3-5-28(27)43-19-29(39)42/h2-9,23-24,41H,10-19H2,1H3
InChIKeySGSPOYZDDMQIAD-UHFFFAOYSA-N
XLogP3.72
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.64
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one (CID 10304088) is 4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one is CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(N3C(=O)COc4ccccc43)CC2)C1.
What is the InChIKey of 4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
The InChIKey is SGSPOYZDDMQIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O4/c1-20(40)37-15-12-26-25(18-37)30(21-6-8-22(9-7-21)31(32,33)34)35-38(26)17-24(41)16-36-13-10-23(11-14-36)39-27-4-2-3-5-28(27)43-19-29(39)42/h2-9,23-24,41H,10-19H2,1H3.
What are the key properties of 4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one?
4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one has a molecular weight of 597.64 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[5-acetyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 10304088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).