[4-[5-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

C30H30F4N6O2 — CID 139296349

IUPAC[4-[5-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(c1nc(C(F)(F)F)ccc1F)CC2
InChIInChI=1S/C30H30F4N6O2/c1-17(2)16-42-24-6-4-5-18(3)26(24)40-27(19-7-9-20(10-8-19)36-29(35)41)21-15-39(14-13-23(21)38-40)28-22(31)11-12-25(37-28)30(32,33)34/h4-12,17H,13-16H2,1-3H3,(H3,35,36,41)
InChIKeyRECBFERXISEGOB-UHFFFAOYSA-N
MW582.60 g/mol
LogP6.49
Rot. Bonds7

About [4-[5-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

[4-[5-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296349) has the molecular formula C30H30F4N6O2 and a molecular weight of 582.60 g/mol. Its IUPAC name is [4-[5-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name[4-[5-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
PubChem CID139296349
Molecular FormulaC30H30F4N6O2
Molecular Weight582.60 g/mol
Exact Mass582.24
IUPAC Name[4-[5-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(c1nc(C(F)(F)F)ccc1F)CC2
InChIInChI=1S/C30H30F4N6O2/c1-17(2)16-42-24-6-4-5-18(3)26(24)40-27(19-7-9-20(10-8-19)36-29(35)41)21-15-39(14-13-23(21)38-40)28-22(31)11-12-25(37-28)30(32,33)34/h4-12,17H,13-16H2,1-3H3,(H3,35,36,41)
InChIKeyRECBFERXISEGOB-UHFFFAOYSA-N
XLogP6.49
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.60
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[5-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The IUPAC name of [4-[5-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296349) is [4-[5-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.
What is the SMILES notation for [4-[5-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The canonical SMILES for [4-[5-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(c1nc(C(F)(F)F)ccc1F)CC2.
What is the InChIKey of [4-[5-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The InChIKey is RECBFERXISEGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N6O2/c1-17(2)16-42-24-6-4-5-18(3)26(24)40-27(19-7-9-20(10-8-19)36-29(35)41)21-15-39(14-13-23(21)38-40)28-22(31)11-12-25(37-28)30(32,33)34/h4-12,17H,13-16H2,1-3H3,(H3,35,36,41).
What are the key properties of [4-[5-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
[4-[5-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 582.60 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).