3-[(S)-[4-(5-aminopyridine-3-carbonyl)piperazin-1-yl]-phenylmethyl]-4-fluorobenzonitrile

C24H22FN5O — CID 171797581

IUPAC3-[(S)-[4-(5-aminopyridine-3-carbonyl)piperazin-1-yl]-phenylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c([C@H](c2ccccc2)N2CCN(C(=O)c3cncc(N)c3)CC2)c1
InChIInChI=1S/C24H22FN5O/c25-22-7-6-17(14-26)12-21(22)23(18-4-2-1-3-5-18)29-8-10-30(11-9-29)24(31)19-13-20(27)16-28-15-19/h1-7,12-13,15-16,23H,8-11,27H2/t23-/m0/s1
InChIKeyBTVRPHBVUBOKLT-QHCPKHFHSA-N
MW415.47 g/mol
LogP3.22
Rot. Bonds4

About 3-[(S)-[4-(5-aminopyridine-3-carbonyl)piperazin-1-yl]-phenylmethyl]-4-fluorobenzonitrile

3-[(S)-[4-(5-aminopyridine-3-carbonyl)piperazin-1-yl]-phenylmethyl]-4-fluorobenzonitrile (PubChem CID 171797581) has the molecular formula C24H22FN5O and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-[(S)-[4-(5-aminopyridine-3-carbonyl)piperazin-1-yl]-phenylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(S)-[4-(5-aminopyridine-3-carbonyl)piperazin-1-yl]-phenylmethyl]-4-fluorobenzonitrile
PubChem CID171797581
Molecular FormulaC24H22FN5O
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC Name3-[(S)-[4-(5-aminopyridine-3-carbonyl)piperazin-1-yl]-phenylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c([C@H](c2ccccc2)N2CCN(C(=O)c3cncc(N)c3)CC2)c1
InChIInChI=1S/C24H22FN5O/c25-22-7-6-17(14-26)12-21(22)23(18-4-2-1-3-5-18)29-8-10-30(11-9-29)24(31)19-13-20(27)16-28-15-19/h1-7,12-13,15-16,23H,8-11,27H2/t23-/m0/s1
InChIKeyBTVRPHBVUBOKLT-QHCPKHFHSA-N
XLogP3.22
TPSA86.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-amino-3-pyridinyl)-(4-benzhydrylpiperazin-1-yl)methanone;methanol
CID 171797770
(5-amino-3-pyridinyl)-[4-[phenyl(thiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 171797838
3-[[4-(5-aminopyridine-3-carbonyl)-2-(methylsulfonylmethyl)piperazin-1-yl]-phenylmethyl]benzonitrile
CID 171797707
4-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 97458564
3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 46099707
3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 97458587
[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 166114858
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(6-fluoro-3-pyridinyl)methanone
CID 166403271
(4-benzhydrylpiperazin-1-yl)-(3,5-difluorophenyl)methanone
CID 9337064
2-(2-fluorophenyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetonitrile
CID 110349545
[4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 91938736
(5-amino-3-pyridinyl)-[3-(difluoromethyl)piperazin-1-yl]methanone;3-benzylbenzonitrile
CID 171797725

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[4-(5-aminopyridine-3-carbonyl)piperazin-1-yl]-phenylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(S)-[4-(5-aminopyridine-3-carbonyl)piperazin-1-yl]-phenylmethyl]-4-fluorobenzonitrile (CID 171797581) is 3-[(S)-[4-(5-aminopyridine-3-carbonyl)piperazin-1-yl]-phenylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(S)-[4-(5-aminopyridine-3-carbonyl)piperazin-1-yl]-phenylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(S)-[4-(5-aminopyridine-3-carbonyl)piperazin-1-yl]-phenylmethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c([C@H](c2ccccc2)N2CCN(C(=O)c3cncc(N)c3)CC2)c1.
What is the InChIKey of 3-[(S)-[4-(5-aminopyridine-3-carbonyl)piperazin-1-yl]-phenylmethyl]-4-fluorobenzonitrile?
The InChIKey is BTVRPHBVUBOKLT-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22FN5O/c25-22-7-6-17(14-26)12-21(22)23(18-4-2-1-3-5-18)29-8-10-30(11-9-29)24(31)19-13-20(27)16-28-15-19/h1-7,12-13,15-16,23H,8-11,27H2/t23-/m0/s1.
What are the key properties of 3-[(S)-[4-(5-aminopyridine-3-carbonyl)piperazin-1-yl]-phenylmethyl]-4-fluorobenzonitrile?
3-[(S)-[4-(5-aminopyridine-3-carbonyl)piperazin-1-yl]-phenylmethyl]-4-fluorobenzonitrile has a molecular weight of 415.47 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[4-(5-aminopyridine-3-carbonyl)piperazin-1-yl]-phenylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 171797581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).