N-[4-[[4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-2-carbonyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide

C25H24N6O3 — CID 166841024

IUPACN-[4-[[4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-2-carbonyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
SMILESC=CC(=O)NC12CC(C1)C(C(=O)Nc1ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc1)C2
InChIInChI=1S/C25H24N6O3/c1-2-22(32)30-25-12-15(13-25)18(14-25)23(33)27-16-6-8-17(9-7-16)28-24(34)21-5-3-4-19(29-21)20-10-11-26-31-20/h2-11,15,18H,1,12-14H2,(H,26,31)(H,27,33)(H,28,34)(H,30,32)
InChIKeyHMZOEJPIPLLGLQ-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.13
Rot. Bonds7

About N-[4-[[4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-2-carbonyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide

N-[4-[[4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-2-carbonyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (PubChem CID 166841024) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-[4-[[4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-2-carbonyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-2-carbonyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
PubChem CID166841024
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC NameN-[4-[[4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-2-carbonyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
SMILESC=CC(=O)NC12CC(C1)C(C(=O)Nc1ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc1)C2
InChIInChI=1S/C25H24N6O3/c1-2-22(32)30-25-12-15(13-25)18(14-25)23(33)27-16-6-8-17(9-7-16)28-24(34)21-5-3-4-19(29-21)20-10-11-26-31-20/h2-11,15,18H,1,12-14H2,(H,26,31)(H,27,33)(H,28,34)(H,30,32)
InChIKeyHMZOEJPIPLLGLQ-UHFFFAOYSA-N
XLogP3.13
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;hydrochloride
CID 131704491
N-(4-carbamoylphenyl)-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;N-cyclohexylprop-2-enamide
CID 142361942
N-[4-[5-oxo-5-[4-(prop-2-enoylamino)phenyl]pentyl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 134557580
N-[4-[4-[4-(prop-2-enoylamino)phenyl]triazol-1-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 134557571
N-[5-[[(3R,5S)-1-methyl-5-(prop-2-enoylamino)piperidine-3-carbonyl]amino]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 170687587
N-[5-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]-2-pyridinyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 166761161
N-[3-(methylamino)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 167310947
(3S)-N-[4-[amino-[(Z)-2-amino-2-[6-(1H-pyrazol-5-yl)-2-pyridinyl]ethenyl]amino]phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 174163276
N-[3-[(1-methylpiperidine-3-carbonyl)amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 134557557
N-[3-[4-(1-prop-2-enoylpiperidin-3-yl)triazol-1-yl]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 134557540
N-[3-[amino-[(Z)-2-amino-2-(1-prop-2-enoylpiperidin-4-yl)ethenyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
CID 142361941
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-2-carbonyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[[4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-2-carbonyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (CID 166841024) is N-[4-[[4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-2-carbonyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[[4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-2-carbonyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[[4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-2-carbonyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is C=CC(=O)NC12CC(C1)C(C(=O)Nc1ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc1)C2.
What is the InChIKey of N-[4-[[4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-2-carbonyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
The InChIKey is HMZOEJPIPLLGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-2-22(32)30-25-12-15(13-25)18(14-25)23(33)27-16-6-8-17(9-7-16)28-24(34)21-5-3-4-19(29-21)20-10-11-26-31-20/h2-11,15,18H,1,12-14H2,(H,26,31)(H,27,33)(H,28,34)(H,30,32).
What are the key properties of N-[4-[[4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-2-carbonyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?
N-[4-[[4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-2-carbonyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide has a molecular weight of 456.51 g/mol, XLogP of 3.13, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-2-carbonyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is sourced from PubChem (CID 166841024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).