1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea

C27H27FN8O3 — CID 46196996

IUPAC1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3[nH]c(=O)n4C)cc2F)cn1
InChIInChI=1S/C27H27FN8O3/c1-15-6-7-16(14-30-15)36-22(13-21(34-36)27(2,3)4)32-25(37)31-19-9-8-17(12-18(19)28)39-20-10-11-29-24-23(20)33-26(38)35(24)5/h6-14H,1-5H3,(H,33,38)(H2,31,32,37)
InChIKeySATKOPLRFNGESK-UHFFFAOYSA-N
MW530.56 g/mol
LogP5.02
Rot. Bonds5

About 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea

1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea (PubChem CID 46196996) has the molecular formula C27H27FN8O3 and a molecular weight of 530.56 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
PubChem CID46196996
Molecular FormulaC27H27FN8O3
Molecular Weight530.56 g/mol
Exact Mass530.22
IUPAC Name1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3[nH]c(=O)n4C)cc2F)cn1
InChIInChI=1S/C27H27FN8O3/c1-15-6-7-16(14-30-15)36-22(13-21(34-36)27(2,3)4)32-25(37)31-19-9-8-17(12-18(19)28)39-20-10-11-29-24-23(20)33-26(38)35(24)5/h6-14H,1-5H3,(H,33,38)(H2,31,32,37)
InChIKeySATKOPLRFNGESK-UHFFFAOYSA-N
XLogP5.02
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.56
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea (CID 46196996) is 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4c3[nH]c(=O)n4C)cc2F)cn1.
What is the InChIKey of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The InChIKey is SATKOPLRFNGESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O3/c1-15-6-7-16(14-30-15)36-22(13-21(34-36)27(2,3)4)32-25(37)31-19-9-8-17(12-18(19)28)39-20-10-11-29-24-23(20)33-26(38)35(24)5/h6-14H,1-5H3,(H,33,38)(H2,31,32,37).
What are the key properties of 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea has a molecular weight of 530.56 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(6-methyl-3-pyridinyl)pyrazol-5-yl]-3-[2-fluoro-4-[(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea is sourced from PubChem (CID 46196996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).