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

C29H27F3N6O — CID 139296684

IUPAC[4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-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(C3CC3)cc1F)CC2
InChIInChI=1S/C29H27F3N6O/c1-15-4-3-5-16(2)26(15)38-27(19-11-22(31)25(12-21(19)30)35-29(33)39)20-14-37(9-8-24(20)36-38)28-23(32)10-18(13-34-28)17-6-7-17/h3-5,10-13,17H,6-9,14H2,1-2H3,(H3,33,35,39)
InChIKeyMISVIGHEXCARLL-UHFFFAOYSA-N
MW532.57 g/mol
LogP5.90
Rot. Bonds5

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

[4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296684) has the molecular formula C29H27F3N6O and a molecular weight of 532.57 g/mol. Its IUPAC name is [4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

Compound Name[4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296684
Molecular FormulaC29H27F3N6O
Molecular Weight532.57 g/mol
Exact Mass532.22
IUPAC Name[4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-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(C3CC3)cc1F)CC2
InChIInChI=1S/C29H27F3N6O/c1-15-4-3-5-16(2)26(15)38-27(19-11-22(31)25(12-21(19)30)35-29(33)39)20-14-37(9-8-24(20)36-38)28-23(32)10-18(13-34-28)17-6-7-17/h3-5,10-13,17H,6-9,14H2,1-2H3,(H3,33,35,39)
InChIKeyMISVIGHEXCARLL-UHFFFAOYSA-N
XLogP5.90
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

Pyrazolo[1,5-b]pyridazine deriv. 78
CID 6539420
Pyrazolo[1,5-b]pyridazine deriv. 79
CID 6539421
Pyrazolo[1,5-b]pyridazine deriv. 89
CID 6539431
Pyrazolo[1,5-b]pyridazine deriv. 92
CID 6539434
4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine
CID 6539440
Pyrazolo[1,5-b]pyridazine deriv. 100
CID 6539442
Pyrazolo[1,5-b]pyridazine deriv. 104
CID 6539446
6-[5-(2,6-difluorophenyl)-1H-indazol-3-yl]-N-piperidin-4-ylpyrazin-2-amine
CID 67959617
1-[6-[5-(2,6-difluorophenyl)-1H-indazol-3-yl]pyrazin-2-yl]piperidin-4-amine
CID 67959736
(R)-1-(3-(4-fluorophenyl)-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-(1-phenylethyl)urea
CID 71555466
1-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 92044895
US10513523, Example 172
CID 122656081

Frequently Asked Questions

What is the IUPAC name of [4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The IUPAC name of [4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296684) is [4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.
What is the SMILES notation for [4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The canonical SMILES for [4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-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(C3CC3)cc1F)CC2.
What is the InChIKey of [4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is MISVIGHEXCARLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O/c1-15-4-3-5-16(2)26(15)38-27(19-11-22(31)25(12-21(19)30)35-29(33)39)20-14-37(9-8-24(20)36-38)28-23(32)10-18(13-34-28)17-6-7-17/h3-5,10-13,17H,6-9,14H2,1-2H3,(H3,33,35,39).
What are the key properties of [4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 532.57 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).