(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide

C24H25N5O2 — CID 126568428

IUPAC(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CC4CC3CO4)cc2)cn1
InChIInChI=1S/C24H25N5O2/c1-28-14-19(12-26-28)23-8-9-25-11-18(23)4-7-24(30)27-20-5-2-17(3-6-20)13-29-15-22-10-21(29)16-31-22/h2-9,11-12,14,21-22H,10,13,15-16H2,1H3,(H,27,30)/b7-4+
InChIKeyZZZRHFQPNAABMT-QPJJXVBHSA-N
MW415.50 g/mol
LogP3.11
Rot. Bonds6

About (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide

(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide (PubChem CID 126568428) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide
PubChem CID126568428
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CC4CC3CO4)cc2)cn1
InChIInChI=1S/C24H25N5O2/c1-28-14-19(12-26-28)23-8-9-25-11-18(23)4-7-24(30)27-20-5-2-17(3-6-20)13-29-15-22-10-21(29)16-31-22/h2-9,11-12,14,21-22H,10,13,15-16H2,1H3,(H,27,30)/b7-4+
InChIKeyZZZRHFQPNAABMT-QPJJXVBHSA-N
XLogP3.11
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide with MolForge

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Related Compounds

(E)-N-[4-(morpholin-4-ylmethyl)phenyl]-3-[4-(1H-pyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568496
(E)-3-[6-amino-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 126568381
(E)-3-[4-[1-(difluoromethyl)pyrazol-4-yl]pyridin-3-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 126568459
(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 126568463
(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-5-fluoro-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 126568548
(E)-3-[4-(1-benzylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 126568590
3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]propanamide
CID 126568659
(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 126568661
(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide
CID 126568668
(E)-N-[4-[(2-methylmorpholin-4-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568669
(E)-N-[4-[(3-methylmorpholin-4-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568746
(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]prop-2-enamide
CID 126568757

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide (CID 126568428) is (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide is Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CC4CC3CO4)cc2)cn1.
What is the InChIKey of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is ZZZRHFQPNAABMT-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-28-14-19(12-26-28)23-8-9-25-11-18(23)4-7-24(30)27-20-5-2-17(3-6-20)13-29-15-22-10-21(29)16-31-22/h2-9,11-12,14,21-22H,10,13,15-16H2,1H3,(H,27,30)/b7-4+.
What are the key properties of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide?
(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 415.50 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126568428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).