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

C31H37N7O4 — CID 70660512

IUPACN-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(OCCCN5CCCC5)cc4)n[nH]3)cc2)no1
InChIInChI=1S/C31H37N7O4/c1-31(2,3)26-20-28(37-42-26)34-30(40)32-23-11-7-21(8-12-23)25-19-27(36-35-25)33-29(39)22-9-13-24(14-10-22)41-18-6-17-38-15-4-5-16-38/h7-14,19-20H,4-6,15-18H2,1-3H3,(H2,32,34,37,40)(H2,33,35,36,39)
InChIKeySDJUYCKHPFYMQD-UHFFFAOYSA-N
MW571.68 g/mol
LogP6.12
Rot. Bonds10

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

N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide (PubChem CID 70660512) has the molecular formula C31H37N7O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide.

Molecular Properties

Compound NameN-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide
PubChem CID70660512
Molecular FormulaC31H37N7O4
Molecular Weight571.68 g/mol
Exact Mass571.29
IUPAC NameN-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(OCCCN5CCCC5)cc4)n[nH]3)cc2)no1
InChIInChI=1S/C31H37N7O4/c1-31(2,3)26-20-28(37-42-26)34-30(40)32-23-11-7-21(8-12-23)25-19-27(36-35-25)33-29(39)22-9-13-24(14-10-22)41-18-6-17-38-15-4-5-16-38/h7-14,19-20H,4-6,15-18H2,1-3H3,(H2,32,34,37,40)(H2,33,35,36,39)
InChIKeySDJUYCKHPFYMQD-UHFFFAOYSA-N
XLogP6.12
TPSA137.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 56.12
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 N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide?
The IUPAC name of N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide (CID 70660512) is N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)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-(3-pyrrolidin-1-ylpropoxy)benzamide?
The canonical SMILES for N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(NC(=O)c4ccc(OCCCN5CCCC5)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-(3-pyrrolidin-1-ylpropoxy)benzamide?
The InChIKey is SDJUYCKHPFYMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O4/c1-31(2,3)26-20-28(37-42-26)34-30(40)32-23-11-7-21(8-12-23)25-19-27(36-35-25)33-29(39)22-9-13-24(14-10-22)41-18-6-17-38-15-4-5-16-38/h7-14,19-20H,4-6,15-18H2,1-3H3,(H2,32,34,37,40)(H2,33,35,36,39).
What are the key properties of N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide?
N-[5-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1H-pyrazol-3-yl]-4-(3-pyrrolidin-1-ylpropoxy)benzamide has a molecular weight of 571.68 g/mol, XLogP of 6.12, 10 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-(3-pyrrolidin-1-ylpropoxy)benzamide is sourced from PubChem (CID 70660512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).