1-[[4-[amino-[(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid

C25H27N9O3 — CID 130329079

IUPAC1-[[4-[amino-[(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid
SMILES[N-]=[N+]=NCn1cc(-c2ccncc2/C=C/C(=O)N(N)c2ccc(CN3CCCC(C(=O)O)C3)cc2)cn1
InChIInChI=1S/C25H27N9O3/c26-31-29-17-33-16-21(13-30-33)23-9-10-28-12-19(23)5-8-24(35)34(27)22-6-3-18(4-7-22)14-32-11-1-2-20(15-32)25(36)37/h3-10,12-13,16,20H,1-2,11,14-15,17,27H2,(H,36,37)/b8-5+
InChIKeyMJGSDPWLXVCLAF-VMPITWQZSA-N
MW501.55 g/mol
LogP3.43
Rot. Bonds9

About 1-[[4-[amino-[(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid

1-[[4-[amino-[(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 130329079) has the molecular formula C25H27N9O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is 1-[[4-[amino-[(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[amino-[(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID130329079
Molecular FormulaC25H27N9O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC Name1-[[4-[amino-[(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid
SMILES[N-]=[N+]=NCn1cc(-c2ccncc2/C=C/C(=O)N(N)c2ccc(CN3CCCC(C(=O)O)C3)cc2)cn1
InChIInChI=1S/C25H27N9O3/c26-31-29-17-33-16-21(13-30-33)23-9-10-28-12-19(23)5-8-24(35)34(27)22-6-3-18(4-7-22)14-32-11-1-2-20(15-32)25(36)37/h3-10,12-13,16,20H,1-2,11,14-15,17,27H2,(H,36,37)/b8-5+
InChIKeyMJGSDPWLXVCLAF-VMPITWQZSA-N
XLogP3.43
TPSA166.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-5-fluoro-3-pyridinyl]-N-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]prop-2-enehydrazide
CID 130329199
1-[[4-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid
CID 126568497
(E)-N-[2-[3-(azidomethyl)oxetane-3-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enehydrazide
CID 130329457
(E)-N-[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568469
(E)-3-[4-(1-benzylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 126568590
1-[(4-tert-butylphenyl)methyl]piperidine-3-carboxylic acid
CID 3997008
(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 40647229
N-(2-aminoethyl)-1-[(4-phenylphenyl)methyl]piperidine-3-carboxamide
CID 119916886
(3R)-1-[(3R)-1-benzylpiperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124778099
(3R)-1-[[4-(dimethylamino)phenyl]methyl]piperidine-3-carboxamide
CID 26458213
(3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid
CID 125437616
(1-benzylpiperidin-3-yl)-pyridin-4-ylmethanone
CID 142430235

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[amino-[(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[amino-[(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid (CID 130329079) is 1-[[4-[amino-[(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[amino-[(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[amino-[(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid is [N-]=[N+]=NCn1cc(-c2ccncc2/C=C/C(=O)N(N)c2ccc(CN3CCCC(C(=O)O)C3)cc2)cn1.
What is the InChIKey of 1-[[4-[amino-[(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is MJGSDPWLXVCLAF-VMPITWQZSA-N. The full InChI is InChI=1S/C25H27N9O3/c26-31-29-17-33-16-21(13-30-33)23-9-10-28-12-19(23)5-8-24(35)34(27)22-6-3-18(4-7-22)14-32-11-1-2-20(15-32)25(36)37/h3-10,12-13,16,20H,1-2,11,14-15,17,27H2,(H,36,37)/b8-5+.
What are the key properties of 1-[[4-[amino-[(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid?
1-[[4-[amino-[(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 501.55 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[amino-[(E)-3-[4-[1-(azidomethyl)pyrazol-4-yl]-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 130329079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).