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

C33H38F2N6O2 — CID 139296278

IUPAC[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3-methyl-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCc1cc(C(C)C)cnc1N1CCc2nn(-c3c(C)cccc3OCC(C)C)c(-c3cc(F)c(NC(N)=O)cc3F)c2C1
InChIInChI=1S/C33H38F2N6O2/c1-18(2)17-43-29-9-7-8-20(5)30(29)41-31(23-13-26(35)28(14-25(23)34)38-33(36)42)24-16-40(11-10-27(24)39-41)32-21(6)12-22(15-37-32)19(3)4/h7-9,12-15,18-19H,10-11,16-17H2,1-6H3,(H3,36,38,42)
InChIKeyYZLKXUGGOALXQC-UHFFFAOYSA-N
MW588.70 g/mol
LogP7.04
Rot. Bonds8

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

[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3-methyl-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296278) has the molecular formula C33H38F2N6O2 and a molecular weight of 588.70 g/mol. Its IUPAC name is [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3-methyl-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3-methyl-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
PubChem CID139296278
Molecular FormulaC33H38F2N6O2
Molecular Weight588.70 g/mol
Exact Mass588.30
IUPAC Name[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3-methyl-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCc1cc(C(C)C)cnc1N1CCc2nn(-c3c(C)cccc3OCC(C)C)c(-c3cc(F)c(NC(N)=O)cc3F)c2C1
InChIInChI=1S/C33H38F2N6O2/c1-18(2)17-43-29-9-7-8-20(5)30(29)41-31(23-13-26(35)28(14-25(23)34)38-33(36)42)24-16-40(11-10-27(24)39-41)32-21(6)12-22(15-37-32)19(3)4/h7-9,12-15,18-19H,10-11,16-17H2,1-6H3,(H3,36,38,42)
InChIKeyYZLKXUGGOALXQC-UHFFFAOYSA-N
XLogP7.04
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3-methyl-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The IUPAC name of [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3-methyl-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296278) is [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3-methyl-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.
What is the SMILES notation for [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3-methyl-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The canonical SMILES for [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3-methyl-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is Cc1cc(C(C)C)cnc1N1CCc2nn(-c3c(C)cccc3OCC(C)C)c(-c3cc(F)c(NC(N)=O)cc3F)c2C1.
What is the InChIKey of [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3-methyl-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The InChIKey is YZLKXUGGOALXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N6O2/c1-18(2)17-43-29-9-7-8-20(5)30(29)41-31(23-13-26(35)28(14-25(23)34)38-33(36)42)24-16-40(11-10-27(24)39-41)32-21(6)12-22(15-37-32)19(3)4/h7-9,12-15,18-19H,10-11,16-17H2,1-6H3,(H3,36,38,42).
What are the key properties of [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3-methyl-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3-methyl-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 588.70 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3-methyl-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).