1-[[6-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]-3-(2-cyclopropylethyl)-4-methylpyrrole-2,5-dione

C17H18ClF2N3O2 — CID 162545325

IUPAC1-[[6-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]-3-(2-cyclopropylethyl)-4-methylpyrrole-2,5-dione
SMILESCC1=C(CCC2CC2)C(=O)N(Nc2ccc(C(C)(F)F)c(Cl)n2)C1=O
InChIInChI=1S/C17H18ClF2N3O2/c1-9-11(6-5-10-3-4-10)16(25)23(15(9)24)22-13-8-7-12(14(18)21-13)17(2,19)20/h7-8,10H,3-6H2,1-2H3,(H,21,22)
InChIKeyGGQGXOCHBBYBEB-UHFFFAOYSA-N
MW369.80 g/mol
LogP4.05
Rot. Bonds6

About 1-[[6-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]-3-(2-cyclopropylethyl)-4-methylpyrrole-2,5-dione

1-[[6-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]-3-(2-cyclopropylethyl)-4-methylpyrrole-2,5-dione (PubChem CID 162545325) has the molecular formula C17H18ClF2N3O2 and a molecular weight of 369.80 g/mol. Its IUPAC name is 1-[[6-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]-3-(2-cyclopropylethyl)-4-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[6-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]-3-(2-cyclopropylethyl)-4-methylpyrrole-2,5-dione
PubChem CID162545325
Molecular FormulaC17H18ClF2N3O2
Molecular Weight369.80 g/mol
Exact Mass369.11
IUPAC Name1-[[6-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]-3-(2-cyclopropylethyl)-4-methylpyrrole-2,5-dione
SMILESCC1=C(CCC2CC2)C(=O)N(Nc2ccc(C(C)(F)F)c(Cl)n2)C1=O
InChIInChI=1S/C17H18ClF2N3O2/c1-9-11(6-5-10-3-4-10)16(25)23(15(9)24)22-13-8-7-12(14(18)21-13)17(2,19)20/h7-8,10H,3-6H2,1-2H3,(H,21,22)
InChIKeyGGQGXOCHBBYBEB-UHFFFAOYSA-N
XLogP4.05
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-difluoroethyl)-2-pyridinyl]amino]-3-(2-cyclopropylethyl)-4-methylpyrrole-2,5-dione?
The IUPAC name of 1-[[6-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]-3-(2-cyclopropylethyl)-4-methylpyrrole-2,5-dione (CID 162545325) is 1-[[6-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]-3-(2-cyclopropylethyl)-4-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[6-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]-3-(2-cyclopropylethyl)-4-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[[6-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]-3-(2-cyclopropylethyl)-4-methylpyrrole-2,5-dione is CC1=C(CCC2CC2)C(=O)N(Nc2ccc(C(C)(F)F)c(Cl)n2)C1=O.
What is the InChIKey of 1-[[6-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]-3-(2-cyclopropylethyl)-4-methylpyrrole-2,5-dione?
The InChIKey is GGQGXOCHBBYBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N3O2/c1-9-11(6-5-10-3-4-10)16(25)23(15(9)24)22-13-8-7-12(14(18)21-13)17(2,19)20/h7-8,10H,3-6H2,1-2H3,(H,21,22).
What are the key properties of 1-[[6-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]-3-(2-cyclopropylethyl)-4-methylpyrrole-2,5-dione?
1-[[6-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]-3-(2-cyclopropylethyl)-4-methylpyrrole-2,5-dione has a molecular weight of 369.80 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]amino]-3-(2-cyclopropylethyl)-4-methylpyrrole-2,5-dione is sourced from PubChem (CID 162545325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).