[4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea

C29H29Cl2FN6O — CID 159275188

IUPAC[4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1C)CN(c1ncc(Cl)cc1Cl)CC2
InChIInChI=1S/C29H29Cl2FN6O/c1-4-17-7-6-8-18(5-2)26(17)38-27(20-13-23(32)25(11-16(20)3)35-29(33)39)21-15-37(10-9-24(21)36-38)28-22(31)12-19(30)14-34-28/h6-8,11-14H,4-5,9-10,15H2,1-3H3,(H3,33,35,39)
InChIKeyKYFIGJJMOQLWPB-UHFFFAOYSA-N
MW567.50 g/mol
LogP6.87
Rot. Bonds6

About [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea

[4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea (PubChem CID 159275188) has the molecular formula C29H29Cl2FN6O and a molecular weight of 567.50 g/mol. Its IUPAC name is [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea.

Molecular Properties

Compound Name[4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea
PubChem CID159275188
Molecular FormulaC29H29Cl2FN6O
Molecular Weight567.50 g/mol
Exact Mass566.18
IUPAC Name[4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1C)CN(c1ncc(Cl)cc1Cl)CC2
InChIInChI=1S/C29H29Cl2FN6O/c1-4-17-7-6-8-18(5-2)26(17)38-27(20-13-23(32)25(11-16(20)3)35-29(33)39)21-15-37(10-9-24(21)36-38)28-22(31)12-19(30)14-34-28/h6-8,11-14H,4-5,9-10,15H2,1-3H3,(H3,33,35,39)
InChIKeyKYFIGJJMOQLWPB-UHFFFAOYSA-N
XLogP6.87
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.50
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea?
The IUPAC name of [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea (CID 159275188) is [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea.
What is the SMILES notation for [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea?
The canonical SMILES for [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1C)CN(c1ncc(Cl)cc1Cl)CC2.
What is the InChIKey of [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea?
The InChIKey is KYFIGJJMOQLWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2FN6O/c1-4-17-7-6-8-18(5-2)26(17)38-27(20-13-23(32)25(11-16(20)3)35-29(33)39)21-15-37(10-9-24(21)36-38)28-22(31)12-19(30)14-34-28/h6-8,11-14H,4-5,9-10,15H2,1-3H3,(H3,33,35,39).
What are the key properties of [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea?
[4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea has a molecular weight of 567.50 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea is sourced from PubChem (CID 159275188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).