N'-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide

C27H31FN4O4 — CID 651822

IUPACN'-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
SMILESCCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C27H31FN4O4/c1-4-27(2,3)31-26(35)25(19-10-12-20(28)13-11-19)32(18-21-8-7-17-36-21)24(34)15-14-23(33)30-22-9-5-6-16-29-22/h5-13,16-17,25H,4,14-15,18H2,1-3H3,(H,31,35)(H,29,30,33)
InChIKeyRFVKSOSOQSPNCH-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.61
Rot. Bonds11

About N'-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide

N'-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide (PubChem CID 651822) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is N'-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
PubChem CID651822
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC NameN'-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
SMILESCCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C27H31FN4O4/c1-4-27(2,3)31-26(35)25(19-10-12-20(28)13-11-19)32(18-21-8-7-17-36-21)24(34)15-14-23(33)30-22-9-5-6-16-29-22/h5-13,16-17,25H,4,14-15,18H2,1-3H3,(H,31,35)(H,29,30,33)
InChIKeyRFVKSOSOQSPNCH-UHFFFAOYSA-N
XLogP4.61
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-(furan-2-yl)-3,4''-bipyridin-6-yl)acetamide
CID 46880333
Triazine-4-carboxamide, 13
CID 44520938
Pyridyl derivative, 15
CID 44520940
N-(2-(furan-2-yl)-3,4''-bipyridin-6-yl)cyclopropanecarboxamide
CID 46866591
N-[5-(3-fluoro-4-pyridinyl)-6-(furan-2-yl)-2-pyridinyl]cyclopropanecarboxamide
CID 46866593
1-[(4-fluorophenyl)methyl]-6-(furan-2-yl)-N-(4-methylcyclohexyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 118719605
6-(furan-2-yl)-N-(4-methylcyclohexyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 118719608
1-ethyl-N-(furan-2-ylmethyl)-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide
CID 859261
Furan-2-carboxylic acid [6-(2-methoxy-benzoylamino)-pyridin-3-yl]-amide
CID 1449289
Furan-2-carboxylic acid (6-butyrylamino-4-methyl-pyridin-3-yl)-amide
CID 1452773
Furan-2-carboxylic acid [5-(2-fluoro-benzoylamino)-pyridin-2-yl]-amide
CID 1452813
Furan-2-carboxylic acid [5-(3-fluoro-benzoylamino)-pyridin-2-yl]-amide
CID 1452814

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide (CID 651822) is N'-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide is CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1.
What is the InChIKey of N'-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is RFVKSOSOQSPNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-4-27(2,3)31-26(35)25(19-10-12-20(28)13-11-19)32(18-21-8-7-17-36-21)24(34)15-14-23(33)30-22-9-5-6-16-29-22/h5-13,16-17,25H,4,14-15,18H2,1-3H3,(H,31,35)(H,29,30,33).
What are the key properties of N'-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
N'-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 494.57 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N'-(furan-2-ylmethyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 651822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).