(E)-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide

C22H21F2N5O — CID 126568450

IUPAC(E)-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3c(c2)CN(CC(F)F)C3)cn1
InChIInChI=1S/C22H21F2N5O/c1-28-11-18(10-26-28)20-6-7-25-9-15(20)3-5-22(30)27-19-4-2-16-12-29(14-21(23)24)13-17(16)8-19/h2-11,21H,12-14H2,1H3,(H,27,30)/b5-3+
InChIKeyBVLHFAUZKHWHGP-HWKANZROSA-N
MW409.44 g/mol
LogP3.71
Rot. Bonds6

About (E)-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide

(E)-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide (PubChem CID 126568450) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is (E)-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
PubChem CID126568450
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name(E)-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3c(c2)CN(CC(F)F)C3)cn1
InChIInChI=1S/C22H21F2N5O/c1-28-11-18(10-26-28)20-6-7-25-9-15(20)3-5-22(30)27-19-4-2-16-12-29(14-21(23)24)13-17(16)8-19/h2-11,21H,12-14H2,1H3,(H,27,30)/b5-3+
InChIKeyBVLHFAUZKHWHGP-HWKANZROSA-N
XLogP3.71
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide (CID 126568450) is (E)-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide is Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3c(c2)CN(CC(F)F)C3)cn1.
What is the InChIKey of (E)-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The InChIKey is BVLHFAUZKHWHGP-HWKANZROSA-N. The full InChI is InChI=1S/C22H21F2N5O/c1-28-11-18(10-26-28)20-6-7-25-9-15(20)3-5-22(30)27-19-4-2-16-12-29(14-21(23)24)13-17(16)8-19/h2-11,21H,12-14H2,1H3,(H,27,30)/b5-3+.
What are the key properties of (E)-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
(E)-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide has a molecular weight of 409.44 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 126568450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).