N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(furan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide

C27H28N4O3 — CID 3179255

IUPACN-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(furan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccncc1)N(Cc1ccco1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C27H28N4O3/c1-27(2,3)30-25(32)24(20-13-15-28-16-14-20)31(18-21-10-7-17-34-21)26(33)23-12-11-22(29-23)19-8-5-4-6-9-19/h4-17,24,29H,18H2,1-3H3,(H,30,32)
InChIKeyJZJCEAUAKYQEBL-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.97
Rot. Bonds7

About N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(furan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide

N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(furan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 3179255) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(furan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(furan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide
PubChem CID3179255
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(furan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccncc1)N(Cc1ccco1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C27H28N4O3/c1-27(2,3)30-25(32)24(20-13-15-28-16-14-20)31(18-21-10-7-17-34-21)26(33)23-12-11-22(29-23)19-8-5-4-6-9-19/h4-17,24,29H,18H2,1-3H3,(H,30,32)
InChIKeyJZJCEAUAKYQEBL-UHFFFAOYSA-N
XLogP4.97
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.97
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)-2-oxo-1-pyridin-4-ylethyl]-N-(furan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(furan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide (CID 3179255) is N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(furan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(furan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(furan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide is CC(C)(C)NC(=O)C(c1ccncc1)N(Cc1ccco1)C(=O)c1ccc(-c2ccccc2)[nH]1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(furan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The InChIKey is JZJCEAUAKYQEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-27(2,3)30-25(32)24(20-13-15-28-16-14-20)31(18-21-10-7-17-34-21)26(33)23-12-11-22(29-23)19-8-5-4-6-9-19/h4-17,24,29H,18H2,1-3H3,(H,30,32).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(furan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide?
N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(furan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-N-(furan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3179255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).