1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea

C29H33FN6O3 — CID 11663756

IUPAC1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
SMILESCc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(NCCCO)cc3)c(F)c2)ccn1
InChIInChI=1S/C29H33FN6O3/c1-19-16-23(12-14-31-19)39-22-10-11-25(24(30)17-22)33-28(38)34-27-18-26(29(2,3)4)35-36(27)21-8-6-20(7-9-21)32-13-5-15-37/h6-12,14,16-18,32,37H,5,13,15H2,1-4H3,(H2,33,34,38)
InChIKeyCCMKXZJIDTYJCY-UHFFFAOYSA-N
MW532.62 g/mol
LogP6.24
Rot. Bonds9

About 1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea

1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea (PubChem CID 11663756) has the molecular formula C29H33FN6O3 and a molecular weight of 532.62 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
PubChem CID11663756
Molecular FormulaC29H33FN6O3
Molecular Weight532.62 g/mol
Exact Mass532.26
IUPAC Name1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
SMILESCc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(NCCCO)cc3)c(F)c2)ccn1
InChIInChI=1S/C29H33FN6O3/c1-19-16-23(12-14-31-19)39-22-10-11-25(24(30)17-22)33-28(38)34-27-18-26(29(2,3)4)35-36(27)21-8-6-20(7-9-21)32-13-5-15-37/h6-12,14,16-18,32,37H,5,13,15H2,1-4H3,(H2,33,34,38)
InChIKeyCCMKXZJIDTYJCY-UHFFFAOYSA-N
XLogP6.24
TPSA113.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea (CID 11663756) is 1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea is Cc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(NCCCO)cc3)c(F)c2)ccn1.
What is the InChIKey of 1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?
The InChIKey is CCMKXZJIDTYJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O3/c1-19-16-23(12-14-31-19)39-22-10-11-25(24(30)17-22)33-28(38)34-27-18-26(29(2,3)4)35-36(27)21-8-6-20(7-9-21)32-13-5-15-37/h6-12,14,16-18,32,37H,5,13,15H2,1-4H3,(H2,33,34,38).
What are the key properties of 1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?
1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea has a molecular weight of 532.62 g/mol, XLogP of 6.24, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea is sourced from PubChem (CID 11663756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).