1-[[6-chloro-5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]amino]-3-(3-hydroxypentyl)-4-methylpyrrole-2,5-dione

C18H20ClF2N3O3 — CID 162615406

IUPAC1-[[6-chloro-5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]amino]-3-(3-hydroxypentyl)-4-methylpyrrole-2,5-dione
SMILESC=CC(F)(F)c1ccc(NN2C(=O)C(C)=C(CCC(O)CC)C2=O)nc1Cl
InChIInChI=1S/C18H20ClF2N3O3/c1-4-11(25)6-7-12-10(3)16(26)24(17(12)27)23-14-9-8-13(15(19)22-14)18(20,21)5-2/h5,8-9,11,25H,2,4,6-7H2,1,3H3,(H,22,23)
InChIKeyDUDFZFAQWIOLGY-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.58
Rot. Bonds8

About 1-[[6-chloro-5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]amino]-3-(3-hydroxypentyl)-4-methylpyrrole-2,5-dione

1-[[6-chloro-5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]amino]-3-(3-hydroxypentyl)-4-methylpyrrole-2,5-dione (PubChem CID 162615406) has the molecular formula C18H20ClF2N3O3 and a molecular weight of 399.83 g/mol. Its IUPAC name is 1-[[6-chloro-5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]amino]-3-(3-hydroxypentyl)-4-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[6-chloro-5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]amino]-3-(3-hydroxypentyl)-4-methylpyrrole-2,5-dione
PubChem CID162615406
Molecular FormulaC18H20ClF2N3O3
Molecular Weight399.83 g/mol
Exact Mass399.12
IUPAC Name1-[[6-chloro-5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]amino]-3-(3-hydroxypentyl)-4-methylpyrrole-2,5-dione
SMILESC=CC(F)(F)c1ccc(NN2C(=O)C(C)=C(CCC(O)CC)C2=O)nc1Cl
InChIInChI=1S/C18H20ClF2N3O3/c1-4-11(25)6-7-12-10(3)16(26)24(17(12)27)23-14-9-8-13(15(19)22-14)18(20,21)5-2/h5,8-9,11,25H,2,4,6-7H2,1,3H3,(H,22,23)
InChIKeyDUDFZFAQWIOLGY-UHFFFAOYSA-N
XLogP3.58
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]amino]-3-(3-hydroxypentyl)-4-methylpyrrole-2,5-dione?
The IUPAC name of 1-[[6-chloro-5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]amino]-3-(3-hydroxypentyl)-4-methylpyrrole-2,5-dione (CID 162615406) is 1-[[6-chloro-5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]amino]-3-(3-hydroxypentyl)-4-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[6-chloro-5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]amino]-3-(3-hydroxypentyl)-4-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[[6-chloro-5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]amino]-3-(3-hydroxypentyl)-4-methylpyrrole-2,5-dione is C=CC(F)(F)c1ccc(NN2C(=O)C(C)=C(CCC(O)CC)C2=O)nc1Cl.
What is the InChIKey of 1-[[6-chloro-5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]amino]-3-(3-hydroxypentyl)-4-methylpyrrole-2,5-dione?
The InChIKey is DUDFZFAQWIOLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2N3O3/c1-4-11(25)6-7-12-10(3)16(26)24(17(12)27)23-14-9-8-13(15(19)22-14)18(20,21)5-2/h5,8-9,11,25H,2,4,6-7H2,1,3H3,(H,22,23).
What are the key properties of 1-[[6-chloro-5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]amino]-3-(3-hydroxypentyl)-4-methylpyrrole-2,5-dione?
1-[[6-chloro-5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]amino]-3-(3-hydroxypentyl)-4-methylpyrrole-2,5-dione has a molecular weight of 399.83 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-5-(1,1-difluoroprop-2-enyl)-2-pyridinyl]amino]-3-(3-hydroxypentyl)-4-methylpyrrole-2,5-dione is sourced from PubChem (CID 162615406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).