[4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

C29H29F3N6O — CID 139296298

IUPAC[4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(C(C)C)cc1F)CC2
InChIInChI=1S/C29H29F3N6O/c1-15(2)18-10-23(32)28(34-13-18)37-9-8-24-20(14-37)27(38(36-24)26-16(3)6-5-7-17(26)4)19-11-22(31)25(12-21(19)30)35-29(33)39/h5-7,10-13,15H,8-9,14H2,1-4H3,(H3,33,35,39)
InChIKeyIOOFRBIMSUSYDU-UHFFFAOYSA-N
MW534.59 g/mol
LogP6.15
Rot. Bonds5

About [4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

[4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296298) has the molecular formula C29H29F3N6O and a molecular weight of 534.59 g/mol. Its IUPAC name is [4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

Compound Name[4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296298
Molecular FormulaC29H29F3N6O
Molecular Weight534.59 g/mol
Exact Mass534.24
IUPAC Name[4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(C(C)C)cc1F)CC2
InChIInChI=1S/C29H29F3N6O/c1-15(2)18-10-23(32)28(34-13-18)37-9-8-24-20(14-37)27(38(36-24)26-16(3)6-5-7-17(26)4)19-11-22(31)25(12-21(19)30)35-29(33)39/h5-7,10-13,15H,8-9,14H2,1-4H3,(H3,33,35,39)
InChIKeyIOOFRBIMSUSYDU-UHFFFAOYSA-N
XLogP6.15
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The IUPAC name of [4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296298) is [4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.
What is the SMILES notation for [4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The canonical SMILES for [4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is Cc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(C(C)C)cc1F)CC2.
What is the InChIKey of [4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is IOOFRBIMSUSYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O/c1-15(2)18-10-23(32)28(34-13-18)37-9-8-24-20(14-37)27(38(36-24)26-16(3)6-5-7-17(26)4)19-11-22(31)25(12-21(19)30)35-29(33)39/h5-7,10-13,15H,8-9,14H2,1-4H3,(H3,33,35,39).
What are the key properties of [4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 534.59 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-dimethylphenyl)-5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).