(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide

C24H23F2N5O — CID 126568413

IUPAC(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc(CN2CC(F)(F)C2)cc1
InChIInChI=1S/C24H23F2N5O/c25-24(26)15-30(16-24)13-17-1-4-20(5-2-17)29-23(32)8-3-18-11-27-10-9-22(18)19-12-28-31(14-19)21-6-7-21/h1-5,8-12,14,21H,6-7,13,15-16H2,(H,29,32)/b8-3+
InChIKeySYYLWEQOPOZEHZ-FPYGCLRLSA-N
MW435.48 g/mol
LogP4.38
Rot. Bonds7

About (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide

(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide (PubChem CID 126568413) has the molecular formula C24H23F2N5O and a molecular weight of 435.48 g/mol. Its IUPAC name is (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide
PubChem CID126568413
Molecular FormulaC24H23F2N5O
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc(CN2CC(F)(F)C2)cc1
InChIInChI=1S/C24H23F2N5O/c25-24(26)15-30(16-24)13-17-1-4-20(5-2-17)29-23(32)8-3-18-11-27-10-9-22(18)19-12-28-31(14-19)21-6-7-21/h1-5,8-12,14,21H,6-7,13,15-16H2,(H,29,32)/b8-3+
InChIKeySYYLWEQOPOZEHZ-FPYGCLRLSA-N
XLogP4.38
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
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-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 122183740
(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-phenylprop-2-enamide
CID 125487493
(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide
CID 126568395
(E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)pyridin-3-yl]prop-2-enamide
CID 126568404
(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)-3-pyridinyl]-N-[2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]prop-2-enamide
CID 126568509
(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
(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 126568661
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide (CID 126568413) is (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide is O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc(CN2CC(F)(F)C2)cc1.
What is the InChIKey of (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide?
The InChIKey is SYYLWEQOPOZEHZ-FPYGCLRLSA-N. The full InChI is InChI=1S/C24H23F2N5O/c25-24(26)15-30(16-24)13-17-1-4-20(5-2-17)29-23(32)8-3-18-11-27-10-9-22(18)19-12-28-31(14-19)21-6-7-21/h1-5,8-12,14,21H,6-7,13,15-16H2,(H,29,32)/b8-3+.
What are the key properties of (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide?
(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide has a molecular weight of 435.48 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 126568413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).