1-(1-tert-butyl-3-quinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea

C31H32FN7O2 — CID 69295158

IUPAC1-(1-tert-butyl-3-quinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)(C)C)nc3-c3ccc4ncccc4c3)c(F)c2)ccn1
InChIInChI=1S/C31H32FN7O2/c1-19(2)35-28-17-23(12-14-34-28)41-22-9-11-26(24(32)16-22)36-30(40)37-27-18-39(31(3,4)5)38-29(27)21-8-10-25-20(15-21)7-6-13-33-25/h6-19H,1-5H3,(H,34,35)(H2,36,37,40)
InChIKeySAQZWLIRCIOOAQ-UHFFFAOYSA-N
MW553.64 g/mol
LogP7.64
Rot. Bonds7

About 1-(1-tert-butyl-3-quinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea

1-(1-tert-butyl-3-quinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69295158) has the molecular formula C31H32FN7O2 and a molecular weight of 553.64 g/mol. Its IUPAC name is 1-(1-tert-butyl-3-quinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(1-tert-butyl-3-quinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea
PubChem CID69295158
Molecular FormulaC31H32FN7O2
Molecular Weight553.64 g/mol
Exact Mass553.26
IUPAC Name1-(1-tert-butyl-3-quinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea
SMILESCC(C)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)(C)C)nc3-c3ccc4ncccc4c3)c(F)c2)ccn1
InChIInChI=1S/C31H32FN7O2/c1-19(2)35-28-17-23(12-14-34-28)41-22-9-11-26(24(32)16-22)36-30(40)37-27-18-39(31(3,4)5)38-29(27)21-8-10-25-20(15-21)7-6-13-33-25/h6-19H,1-5H3,(H,34,35)(H2,36,37,40)
InChIKeySAQZWLIRCIOOAQ-UHFFFAOYSA-N
XLogP7.64
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-3-quinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(1-tert-butyl-3-quinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea (CID 69295158) is 1-(1-tert-butyl-3-quinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(1-tert-butyl-3-quinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(1-tert-butyl-3-quinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea is CC(C)Nc1cc(Oc2ccc(NC(=O)Nc3cn(C(C)(C)C)nc3-c3ccc4ncccc4c3)c(F)c2)ccn1.
What is the InChIKey of 1-(1-tert-butyl-3-quinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea?
The InChIKey is SAQZWLIRCIOOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O2/c1-19(2)35-28-17-23(12-14-34-28)41-22-9-11-26(24(32)16-22)36-30(40)37-27-18-39(31(3,4)5)38-29(27)21-8-10-25-20(15-21)7-6-13-33-25/h6-19H,1-5H3,(H,34,35)(H2,36,37,40).
What are the key properties of 1-(1-tert-butyl-3-quinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea?
1-(1-tert-butyl-3-quinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 553.64 g/mol, XLogP of 7.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-3-quinolin-6-ylpyrazol-4-yl)-3-[2-fluoro-4-[[2-(propan-2-ylamino)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69295158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).