1-[1-[3-[4-[(3,5-dichloro-4-pyridinyl)amino]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C28H31Cl2F3N6O2 — CID 22293674

IUPAC1-[1-[3-[4-[(3,5-dichloro-4-pyridinyl)amino]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(Nc3c(Cl)cncc3Cl)CC2)C1
InChIInChI=1S/C28H31Cl2F3N6O2/c1-17(40)38-11-8-25-22(16-38)26(18-2-4-19(5-3-18)28(31,32)33)36-39(25)15-21(41)14-37-9-6-20(7-10-37)35-27-23(29)12-34-13-24(27)30/h2-5,12-13,20-21,41H,6-11,14-16H2,1H3,(H,34,35)
InChIKeyBRZUQYPOPYAPHL-UHFFFAOYSA-N
MW611.50 g/mol
LogP5.11
Rot. Bonds7

About 1-[1-[3-[4-[(3,5-dichloro-4-pyridinyl)amino]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-[3-[4-[(3,5-dichloro-4-pyridinyl)amino]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 22293674) has the molecular formula C28H31Cl2F3N6O2 and a molecular weight of 611.50 g/mol. Its IUPAC name is 1-[1-[3-[4-[(3,5-dichloro-4-pyridinyl)amino]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-[3-[4-[(3,5-dichloro-4-pyridinyl)amino]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID22293674
Molecular FormulaC28H31Cl2F3N6O2
Molecular Weight611.50 g/mol
Exact Mass610.18
IUPAC Name1-[1-[3-[4-[(3,5-dichloro-4-pyridinyl)amino]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(Nc3c(Cl)cncc3Cl)CC2)C1
InChIInChI=1S/C28H31Cl2F3N6O2/c1-17(40)38-11-8-25-22(16-38)26(18-2-4-19(5-3-18)28(31,32)33)36-39(25)15-21(41)14-37-9-6-20(7-10-37)35-27-23(29)12-34-13-24(27)30/h2-5,12-13,20-21,41H,6-11,14-16H2,1H3,(H,34,35)
InChIKeyBRZUQYPOPYAPHL-UHFFFAOYSA-N
XLogP5.11
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.50
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[1-[3-[4-[(3,5-dichloro-4-pyridinyl)amino]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-[(3,5-dichloro-4-pyridinyl)amino]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-[3-[4-[(3,5-dichloro-4-pyridinyl)amino]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 22293674) is 1-[1-[3-[4-[(3,5-dichloro-4-pyridinyl)amino]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-[3-[4-[(3,5-dichloro-4-pyridinyl)amino]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-[3-[4-[(3,5-dichloro-4-pyridinyl)amino]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2CC(O)CN2CCC(Nc3c(Cl)cncc3Cl)CC2)C1.
What is the InChIKey of 1-[1-[3-[4-[(3,5-dichloro-4-pyridinyl)amino]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is BRZUQYPOPYAPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2F3N6O2/c1-17(40)38-11-8-25-22(16-38)26(18-2-4-19(5-3-18)28(31,32)33)36-39(25)15-21(41)14-37-9-6-20(7-10-37)35-27-23(29)12-34-13-24(27)30/h2-5,12-13,20-21,41H,6-11,14-16H2,1H3,(H,34,35).
What are the key properties of 1-[1-[3-[4-[(3,5-dichloro-4-pyridinyl)amino]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[1-[3-[4-[(3,5-dichloro-4-pyridinyl)amino]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 611.50 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[4-[(3,5-dichloro-4-pyridinyl)amino]piperidin-1-yl]-2-hydroxypropyl]-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 22293674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).