N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide

C19H17Cl2N5O — CID 135126573

IUPACN-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide
SMILESCc1nnc2ccc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cc2c1C
InChIInChI=1S/C19H17Cl2N5O/c1-10-11(2)24-25-16-4-3-12(5-14(10)16)19(27)23-13-8-26(9-13)17-6-18(21)22-7-15(17)20/h3-7,13H,8-9H2,1-2H3,(H,23,27)
InChIKeyXULUJYUVCVOHBY-UHFFFAOYSA-N
MW402.29 g/mol
LogP3.57
Rot. Bonds3

About N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide

N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide (PubChem CID 135126573) has the molecular formula C19H17Cl2N5O and a molecular weight of 402.29 g/mol. Its IUPAC name is N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide.

Molecular Properties

Compound NameN-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide
PubChem CID135126573
Molecular FormulaC19H17Cl2N5O
Molecular Weight402.29 g/mol
Exact Mass401.08
IUPAC NameN-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide
SMILESCc1nnc2ccc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cc2c1C
InChIInChI=1S/C19H17Cl2N5O/c1-10-11(2)24-25-16-4-3-12(5-14(10)16)19(27)23-13-8-26(9-13)17-6-18(21)22-7-15(17)20/h3-7,13H,8-9H2,1-2H3,(H,23,27)
InChIKeyXULUJYUVCVOHBY-UHFFFAOYSA-N
XLogP3.57
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide?
The IUPAC name of N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide (CID 135126573) is N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide.
What is the SMILES notation for N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide?
The canonical SMILES for N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide is Cc1nnc2ccc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cc2c1C.
What is the InChIKey of N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide?
The InChIKey is XULUJYUVCVOHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O/c1-10-11(2)24-25-16-4-3-12(5-14(10)16)19(27)23-13-8-26(9-13)17-6-18(21)22-7-15(17)20/h3-7,13H,8-9H2,1-2H3,(H,23,27).
What are the key properties of N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide?
N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide has a molecular weight of 402.29 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dichloro-4-pyridinyl)azetidin-3-yl]-3,4-dimethylcinnoline-6-carboxamide is sourced from PubChem (CID 135126573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).