N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide

C30H35N7O4 — CID 70655062

IUPACN-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCCC5)cc4)n[nH]3)cc2)no1
InChIInChI=1S/C30H35N7O4/c1-30(2,3)25-19-27(36-41-25)33-29(39)31-22-10-6-20(7-11-22)24-18-26(35-34-24)32-28(38)21-8-12-23(13-9-21)40-17-16-37-14-4-5-15-37/h6-13,18-19H,4-5,14-17H2,1-3H3,(H2,31,33,36,39)(H2,32,34,35,38)
InChIKeyGUEYLTKEGFGDCH-UHFFFAOYSA-N
MW557.66 g/mol
LogP5.73
Rot. Bonds9

About N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide

N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide (PubChem CID 70655062) has the molecular formula C30H35N7O4 and a molecular weight of 557.66 g/mol. Its IUPAC name is N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide.

Molecular Properties

Compound NameN-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
PubChem CID70655062
Molecular FormulaC30H35N7O4
Molecular Weight557.66 g/mol
Exact Mass557.28
IUPAC NameN-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCCC5)cc4)n[nH]3)cc2)no1
InChIInChI=1S/C30H35N7O4/c1-30(2,3)25-19-27(36-41-25)33-29(39)31-22-10-6-20(7-11-22)24-18-26(35-34-24)32-28(38)21-8-12-23(13-9-21)40-17-16-37-14-4-5-15-37/h6-13,18-19H,4-5,14-17H2,1-3H3,(H2,31,33,36,39)(H2,32,34,35,38)
InChIKeyGUEYLTKEGFGDCH-UHFFFAOYSA-N
XLogP5.73
TPSA137.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide?
The IUPAC name of N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide (CID 70655062) is N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide.
What is the SMILES notation for N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide?
The canonical SMILES for N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCCC5)cc4)n[nH]3)cc2)no1.
What is the InChIKey of N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide?
The InChIKey is GUEYLTKEGFGDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O4/c1-30(2,3)25-19-27(36-41-25)33-29(39)31-22-10-6-20(7-11-22)24-18-26(35-34-24)32-28(38)21-8-12-23(13-9-21)40-17-16-37-14-4-5-15-37/h6-13,18-19H,4-5,14-17H2,1-3H3,(H2,31,33,36,39)(H2,32,34,35,38).
What are the key properties of N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide?
N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide has a molecular weight of 557.66 g/mol, XLogP of 5.73, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide is sourced from PubChem (CID 70655062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).