N-[5-[(Z)-1-amino-2-[amino-(5,5-difluoro-1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide

C24H25F2N9O2 — CID 174163267

IUPACN-[5-[(Z)-1-amino-2-[amino-(5,5-difluoro-1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
SMILESC=CC(=O)N1CC(N(N)/C=C(\N)c2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)nc2)CC(F)(F)C1
InChIInChI=1S/C24H25F2N9O2/c1-2-22(36)34-12-16(10-24(25,26)14-34)35(28)13-17(27)15-6-7-21(29-11-15)32-23(37)20-5-3-4-18(31-20)19-8-9-30-33-19/h2-9,11,13,16H,1,10,12,14,27-28H2,(H,30,33)(H,29,32,37)/b17-13-
InChIKeyHZXYMSWUOHYVFT-LGMDPLHJSA-N
MW509.52 g/mol
LogP1.97
Rot. Bonds7

About N-[5-[(Z)-1-amino-2-[amino-(5,5-difluoro-1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide

N-[5-[(Z)-1-amino-2-[amino-(5,5-difluoro-1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (PubChem CID 174163267) has the molecular formula C24H25F2N9O2 and a molecular weight of 509.52 g/mol. Its IUPAC name is N-[5-[(Z)-1-amino-2-[amino-(5,5-difluoro-1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(Z)-1-amino-2-[amino-(5,5-difluoro-1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
PubChem CID174163267
Molecular FormulaC24H25F2N9O2
Molecular Weight509.52 g/mol
Exact Mass509.21
IUPAC NameN-[5-[(Z)-1-amino-2-[amino-(5,5-difluoro-1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
SMILESC=CC(=O)N1CC(N(N)/C=C(\N)c2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)nc2)CC(F)(F)C1
InChIInChI=1S/C24H25F2N9O2/c1-2-22(36)34-12-16(10-24(25,26)14-34)35(28)13-17(27)15-6-7-21(29-11-15)32-23(37)20-5-3-4-18(31-20)19-8-9-30-33-19/h2-9,11,13,16H,1,10,12,14,27-28H2,(H,30,33)(H,29,32,37)/b17-13-
InChIKeyHZXYMSWUOHYVFT-LGMDPLHJSA-N
XLogP1.97
TPSA159.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(Z)-1-amino-2-[amino-(5,5-difluoro-1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The IUPAC name of N-[5-[(Z)-1-amino-2-[amino-(5,5-difluoro-1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (CID 174163267) is N-[5-[(Z)-1-amino-2-[amino-(5,5-difluoro-1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[5-[(Z)-1-amino-2-[amino-(5,5-difluoro-1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[5-[(Z)-1-amino-2-[amino-(5,5-difluoro-1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is C=CC(=O)N1CC(N(N)/C=C(\N)c2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)nc2)CC(F)(F)C1.
What is the InChIKey of N-[5-[(Z)-1-amino-2-[amino-(5,5-difluoro-1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The InChIKey is HZXYMSWUOHYVFT-LGMDPLHJSA-N. The full InChI is InChI=1S/C24H25F2N9O2/c1-2-22(36)34-12-16(10-24(25,26)14-34)35(28)13-17(27)15-6-7-21(29-11-15)32-23(37)20-5-3-4-18(31-20)19-8-9-30-33-19/h2-9,11,13,16H,1,10,12,14,27-28H2,(H,30,33)(H,29,32,37)/b17-13-.
What are the key properties of N-[5-[(Z)-1-amino-2-[amino-(5,5-difluoro-1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
N-[5-[(Z)-1-amino-2-[amino-(5,5-difluoro-1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide has a molecular weight of 509.52 g/mol, XLogP of 1.97, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(Z)-1-amino-2-[amino-(5,5-difluoro-1-prop-2-enoylpiperidin-3-yl)amino]ethenyl]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is sourced from PubChem (CID 174163267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).