(5-amino-3-pyridinyl)-[3-(difluoromethyl)piperazin-1-yl]methanone;3-benzylbenzonitrile

C25H25F2N5O — CID 171797725

IUPAC(5-amino-3-pyridinyl)-[3-(difluoromethyl)piperazin-1-yl]methanone;3-benzylbenzonitrile
SMILESN#Cc1cccc(Cc2ccccc2)c1.Nc1cncc(C(=O)N2CCNC(C(F)F)C2)c1
InChIInChI=1S/C14H11N.C11H14F2N4O/c15-11-14-8-4-7-13(10-14)9-12-5-2-1-3-6-12;12-10(13)9-6-17(2-1-16-9)11(18)7-3-8(14)5-15-4-7/h1-8,10H,9H2;3-5,9-10,16H,1-2,6,14H2
InChIKeyRXMNIFWCNCKXPJ-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.49
Rot. Bonds4

About (5-amino-3-pyridinyl)-[3-(difluoromethyl)piperazin-1-yl]methanone;3-benzylbenzonitrile

(5-amino-3-pyridinyl)-[3-(difluoromethyl)piperazin-1-yl]methanone;3-benzylbenzonitrile (PubChem CID 171797725) has the molecular formula C25H25F2N5O and a molecular weight of 449.51 g/mol. Its IUPAC name is (5-amino-3-pyridinyl)-[3-(difluoromethyl)piperazin-1-yl]methanone;3-benzylbenzonitrile.

Molecular Properties

Compound Name(5-amino-3-pyridinyl)-[3-(difluoromethyl)piperazin-1-yl]methanone;3-benzylbenzonitrile
PubChem CID171797725
Molecular FormulaC25H25F2N5O
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name(5-amino-3-pyridinyl)-[3-(difluoromethyl)piperazin-1-yl]methanone;3-benzylbenzonitrile
SMILESN#Cc1cccc(Cc2ccccc2)c1.Nc1cncc(C(=O)N2CCNC(C(F)F)C2)c1
InChIInChI=1S/C14H11N.C11H14F2N4O/c15-11-14-8-4-7-13(10-14)9-12-5-2-1-3-6-12;12-10(13)9-6-17(2-1-16-9)11(18)7-3-8(14)5-15-4-7/h1-8,10H,9H2;3-5,9-10,16H,1-2,6,14H2
InChIKeyRXMNIFWCNCKXPJ-UHFFFAOYSA-N
XLogP3.49
TPSA95.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5-amino-3-pyridinyl)-[3-(methylaminomethyl)piperazin-1-yl]methanone;5-benzylpyridine-3-carbonitrile
CID 171797842
3-[[4-(5-aminopyridine-3-carbonyl)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile
CID 171797707
3-[(5-amino-3-pyridinyl)methyl]benzonitrile
CID 25137340
3-[(S)-[4-(5-aminopyridine-3-carbonyl)piperazin-1-yl]-phenylmethyl]-4-fluorobenzonitrile
CID 171797581
(5-amino-3-pyridinyl)-(4-benzhydrylpiperazin-1-yl)methanone;methanol
CID 171797770
3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile
CID 9223407
1-[(3-cyanophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032285
3-[2-(3-anilinopyrrolidin-1-yl)-2-oxoethyl]benzonitrile
CID 167982038
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
3-[3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]benzonitrile
CID 56872040
3,5-diamino-N-[(3-cyanophenyl)methyl]benzamide
CID 61103321
2-(4-aminopyrazol-1-yl)-N-[(3-cyanophenyl)methyl]acetamide
CID 61102362

Frequently Asked Questions

What is the IUPAC name of (5-amino-3-pyridinyl)-[3-(difluoromethyl)piperazin-1-yl]methanone;3-benzylbenzonitrile?
The IUPAC name of (5-amino-3-pyridinyl)-[3-(difluoromethyl)piperazin-1-yl]methanone;3-benzylbenzonitrile (CID 171797725) is (5-amino-3-pyridinyl)-[3-(difluoromethyl)piperazin-1-yl]methanone;3-benzylbenzonitrile.
What is the SMILES notation for (5-amino-3-pyridinyl)-[3-(difluoromethyl)piperazin-1-yl]methanone;3-benzylbenzonitrile?
The canonical SMILES for (5-amino-3-pyridinyl)-[3-(difluoromethyl)piperazin-1-yl]methanone;3-benzylbenzonitrile is N#Cc1cccc(Cc2ccccc2)c1.Nc1cncc(C(=O)N2CCNC(C(F)F)C2)c1.
What is the InChIKey of (5-amino-3-pyridinyl)-[3-(difluoromethyl)piperazin-1-yl]methanone;3-benzylbenzonitrile?
The InChIKey is RXMNIFWCNCKXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N.C11H14F2N4O/c15-11-14-8-4-7-13(10-14)9-12-5-2-1-3-6-12;12-10(13)9-6-17(2-1-16-9)11(18)7-3-8(14)5-15-4-7/h1-8,10H,9H2;3-5,9-10,16H,1-2,6,14H2.
What are the key properties of (5-amino-3-pyridinyl)-[3-(difluoromethyl)piperazin-1-yl]methanone;3-benzylbenzonitrile?
(5-amino-3-pyridinyl)-[3-(difluoromethyl)piperazin-1-yl]methanone;3-benzylbenzonitrile has a molecular weight of 449.51 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-pyridinyl)-[3-(difluoromethyl)piperazin-1-yl]methanone;3-benzylbenzonitrile is sourced from PubChem (CID 171797725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).