N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide

C30H37FN4O3 — CID 3174396

IUPACN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C30H37FN4O3/c1-30(2,3)33-28(36)27(23-10-12-24(31)13-11-23)35(17-7-16-34-18-20-38-21-19-34)29(37)26-15-14-25(32-26)22-8-5-4-6-9-22/h4-6,8-15,27,32H,7,16-21H2,1-3H3,(H,33,36)
InChIKeyUNAWBMFZZGYFLC-UHFFFAOYSA-N
MW520.65 g/mol
LogP4.64
Rot. Bonds9

About N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide

N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 3174396) has the molecular formula C30H37FN4O3 and a molecular weight of 520.65 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide
PubChem CID3174396
Molecular FormulaC30H37FN4O3
Molecular Weight520.65 g/mol
Exact Mass520.28
IUPAC NameN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C30H37FN4O3/c1-30(2,3)33-28(36)27(23-10-12-24(31)13-11-23)35(17-7-16-34-18-20-38-21-19-34)29(37)26-15-14-25(32-26)22-8-5-4-6-9-22/h4-6,8-15,27,32H,7,16-21H2,1-3H3,(H,33,36)
InChIKeyUNAWBMFZZGYFLC-UHFFFAOYSA-N
XLogP4.64
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide (CID 3174396) is N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide is CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1.
What is the InChIKey of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The InChIKey is UNAWBMFZZGYFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O3/c1-30(2,3)33-28(36)27(23-10-12-24(31)13-11-23)35(17-7-16-34-18-20-38-21-19-34)29(37)26-15-14-25(32-26)22-8-5-4-6-9-22/h4-6,8-15,27,32H,7,16-21H2,1-3H3,(H,33,36).
What are the key properties of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide?
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 520.65 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3174396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).