1-[(3R)-3-[[3-(4-phenoxyanilino)-4-pyridinyl]amino]pyrrolidin-1-yl]but-2-yn-1-one

C25H24N4O2 — CID 167131439

IUPAC1-[(3R)-3-[[3-(4-phenoxyanilino)-4-pyridinyl]amino]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC[C@@H](Nc2ccncc2Nc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C25H24N4O2/c1-2-6-25(30)29-16-14-20(18-29)28-23-13-15-26-17-24(23)27-19-9-11-22(12-10-19)31-21-7-4-3-5-8-21/h3-5,7-13,15,17,20,27H,14,16,18H2,1H3,(H,26,28)/t20-/m1/s1
InChIKeyALRPQBPCAXWFKP-HXUWFJFHSA-N
MW412.49 g/mol
LogP4.65
Rot. Bonds6

About 1-[(3R)-3-[[3-(4-phenoxyanilino)-4-pyridinyl]amino]pyrrolidin-1-yl]but-2-yn-1-one

1-[(3R)-3-[[3-(4-phenoxyanilino)-4-pyridinyl]amino]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 167131439) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[(3R)-3-[[3-(4-phenoxyanilino)-4-pyridinyl]amino]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[3-(4-phenoxyanilino)-4-pyridinyl]amino]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID167131439
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name1-[(3R)-3-[[3-(4-phenoxyanilino)-4-pyridinyl]amino]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CC[C@@H](Nc2ccncc2Nc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C25H24N4O2/c1-2-6-25(30)29-16-14-20(18-29)28-23-13-15-26-17-24(23)27-19-9-11-22(12-10-19)31-21-7-4-3-5-8-21/h3-5,7-13,15,17,20,27H,14,16,18H2,1H3,(H,26,28)/t20-/m1/s1
InChIKeyALRPQBPCAXWFKP-HXUWFJFHSA-N
XLogP4.65
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[3-[4-(3-ethoxyphenoxy)anilino]-4-pyridinyl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 167131582
1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one
CID 129032208
ethane;1-[(3S)-3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
CID 159658227
ethane;1-[3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
CID 159658228
(4-methylpiperidin-1-yl)-[2-(4-phenoxyanilino)-4-pyridinyl]methanone
CID 109166454
(4-phenoxyphenyl)-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 71944089
5-[(1-but-2-enoylpyrrolidin-3-yl)amino]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
CID 123730016
1-(1-acetylpiperidin-4-yl)-3-(4-phenoxyphenyl)urea
CID 25070785
(3-anilinopyrrolidin-1-yl)-[2-(4-ethoxyanilino)-3-pyridinyl]methanone
CID 56533430
4-[(1-methylpyrrolidin-3-yl)amino]pyridine-3-carboxylic acid
CID 81232405
1-[(3R)-3-[7-chloro-3-(4-pyridin-4-yloxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 134521722
1-[3-[8-methyl-1-(4-phenoxyphenyl)-7,8-dihydroimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 166968967

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[3-(4-phenoxyanilino)-4-pyridinyl]amino]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(3R)-3-[[3-(4-phenoxyanilino)-4-pyridinyl]amino]pyrrolidin-1-yl]but-2-yn-1-one (CID 167131439) is 1-[(3R)-3-[[3-(4-phenoxyanilino)-4-pyridinyl]amino]pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(3R)-3-[[3-(4-phenoxyanilino)-4-pyridinyl]amino]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(3R)-3-[[3-(4-phenoxyanilino)-4-pyridinyl]amino]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CC[C@@H](Nc2ccncc2Nc2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 1-[(3R)-3-[[3-(4-phenoxyanilino)-4-pyridinyl]amino]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is ALRPQBPCAXWFKP-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-2-6-25(30)29-16-14-20(18-29)28-23-13-15-26-17-24(23)27-19-9-11-22(12-10-19)31-21-7-4-3-5-8-21/h3-5,7-13,15,17,20,27H,14,16,18H2,1H3,(H,26,28)/t20-/m1/s1.
What are the key properties of 1-[(3R)-3-[[3-(4-phenoxyanilino)-4-pyridinyl]amino]pyrrolidin-1-yl]but-2-yn-1-one?
1-[(3R)-3-[[3-(4-phenoxyanilino)-4-pyridinyl]amino]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 412.49 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[3-(4-phenoxyanilino)-4-pyridinyl]amino]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 167131439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).