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

C33H38F2N6O3 — CID 139296719

IUPAC[2-fluoro-4-[5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-methoxyphenyl]urea
SMILESCOc1cc(NC(N)=O)c(F)cc1-c1c2c(nn1-c1c(C)cccc1OCC(C)C)CCN(c1ncc(C(C)C)cc1F)C2
InChIInChI=1S/C33H38F2N6O3/c1-18(2)17-44-28-9-7-8-20(5)30(28)41-31(22-13-24(34)27(38-33(36)42)14-29(22)43-6)23-16-40(11-10-26(23)39-41)32-25(35)12-21(15-37-32)19(3)4/h7-9,12-15,18-19H,10-11,16-17H2,1-6H3,(H3,36,38,42)
InChIKeyTXNCVCYOCHJJIT-UHFFFAOYSA-N
MW604.70 g/mol
LogP6.74
Rot. Bonds9

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

[2-fluoro-4-[5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-methoxyphenyl]urea (PubChem CID 139296719) has the molecular formula C33H38F2N6O3 and a molecular weight of 604.70 g/mol. Its IUPAC name is [2-fluoro-4-[5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-methoxyphenyl]urea.

Molecular Properties

Compound Name[2-fluoro-4-[5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-methoxyphenyl]urea
PubChem CID139296719
Molecular FormulaC33H38F2N6O3
Molecular Weight604.70 g/mol
Exact Mass604.30
IUPAC Name[2-fluoro-4-[5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-methoxyphenyl]urea
SMILESCOc1cc(NC(N)=O)c(F)cc1-c1c2c(nn1-c1c(C)cccc1OCC(C)C)CCN(c1ncc(C(C)C)cc1F)C2
InChIInChI=1S/C33H38F2N6O3/c1-18(2)17-44-28-9-7-8-20(5)30(28)41-31(22-13-24(34)27(38-33(36)42)14-29(22)43-6)23-16-40(11-10-26(23)39-41)32-25(35)12-21(15-37-32)19(3)4/h7-9,12-15,18-19H,10-11,16-17H2,1-6H3,(H3,36,38,42)
InChIKeyTXNCVCYOCHJJIT-UHFFFAOYSA-N
XLogP6.74
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-methoxyphenyl]urea?
The IUPAC name of [2-fluoro-4-[5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-methoxyphenyl]urea (CID 139296719) is [2-fluoro-4-[5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-methoxyphenyl]urea.
What is the SMILES notation for [2-fluoro-4-[5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-methoxyphenyl]urea?
The canonical SMILES for [2-fluoro-4-[5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-methoxyphenyl]urea is COc1cc(NC(N)=O)c(F)cc1-c1c2c(nn1-c1c(C)cccc1OCC(C)C)CCN(c1ncc(C(C)C)cc1F)C2.
What is the InChIKey of [2-fluoro-4-[5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-methoxyphenyl]urea?
The InChIKey is TXNCVCYOCHJJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N6O3/c1-18(2)17-44-28-9-7-8-20(5)30(28)41-31(22-13-24(34)27(38-33(36)42)14-29(22)43-6)23-16-40(11-10-26(23)39-41)32-25(35)12-21(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-fluoro-4-[5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-methoxyphenyl]urea?
[2-fluoro-4-[5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-methoxyphenyl]urea has a molecular weight of 604.70 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-5-methoxyphenyl]urea is sourced from PubChem (CID 139296719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).