N-[(Z)-[[7-(5-chloro-3-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]-(4-chloro-2-methyl-3-pyridinyl)methylidene]amino]-4-methylbenzenesulfinamide

C25H25Cl2FN6OS — CID 170607896

IUPACN-[(Z)-[[7-(5-chloro-3-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]-(4-chloro-2-methyl-3-pyridinyl)methylidene]amino]-4-methylbenzenesulfinamide
SMILESCc1ccc(S(=O)N/N=C(/c2c(Cl)ccnc2C)N2CCN(c3ncc(Cl)cc3F)CC23CC3)cc1
InChIInChI=1S/C25H25Cl2FN6OS/c1-16-3-5-19(6-4-16)36(35)32-31-24(22-17(2)29-10-7-20(22)27)34-12-11-33(15-25(34)8-9-25)23-21(28)13-18(26)14-30-23/h3-7,10,13-14,32H,8-9,11-12,15H2,1-2H3/b31-24-
InChIKeyUNZAYXOSDZNVLT-QLTSDVKISA-N
MW547.49 g/mol
LogP4.87
Rot. Bonds5

About N-[(Z)-[[7-(5-chloro-3-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]-(4-chloro-2-methyl-3-pyridinyl)methylidene]amino]-4-methylbenzenesulfinamide

N-[(Z)-[[7-(5-chloro-3-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]-(4-chloro-2-methyl-3-pyridinyl)methylidene]amino]-4-methylbenzenesulfinamide (PubChem CID 170607896) has the molecular formula C25H25Cl2FN6OS and a molecular weight of 547.49 g/mol. Its IUPAC name is N-[(Z)-[[7-(5-chloro-3-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]-(4-chloro-2-methyl-3-pyridinyl)methylidene]amino]-4-methylbenzenesulfinamide.

Molecular Properties

Compound NameN-[(Z)-[[7-(5-chloro-3-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]-(4-chloro-2-methyl-3-pyridinyl)methylidene]amino]-4-methylbenzenesulfinamide
PubChem CID170607896
Molecular FormulaC25H25Cl2FN6OS
Molecular Weight547.49 g/mol
Exact Mass546.12
IUPAC NameN-[(Z)-[[7-(5-chloro-3-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]-(4-chloro-2-methyl-3-pyridinyl)methylidene]amino]-4-methylbenzenesulfinamide
SMILESCc1ccc(S(=O)N/N=C(/c2c(Cl)ccnc2C)N2CCN(c3ncc(Cl)cc3F)CC23CC3)cc1
InChIInChI=1S/C25H25Cl2FN6OS/c1-16-3-5-19(6-4-16)36(35)32-31-24(22-17(2)29-10-7-20(22)27)34-12-11-33(15-25(34)8-9-25)23-21(28)13-18(26)14-30-23/h3-7,10,13-14,32H,8-9,11-12,15H2,1-2H3/b31-24-
InChIKeyUNZAYXOSDZNVLT-QLTSDVKISA-N
XLogP4.87
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.49
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[[7-(5-chloro-3-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]-(4-chloro-2-methyl-3-pyridinyl)methylidene]amino]-4-methylbenzenesulfinamide?
The IUPAC name of N-[(Z)-[[7-(5-chloro-3-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]-(4-chloro-2-methyl-3-pyridinyl)methylidene]amino]-4-methylbenzenesulfinamide (CID 170607896) is N-[(Z)-[[7-(5-chloro-3-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]-(4-chloro-2-methyl-3-pyridinyl)methylidene]amino]-4-methylbenzenesulfinamide.
What is the SMILES notation for N-[(Z)-[[7-(5-chloro-3-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]-(4-chloro-2-methyl-3-pyridinyl)methylidene]amino]-4-methylbenzenesulfinamide?
The canonical SMILES for N-[(Z)-[[7-(5-chloro-3-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]-(4-chloro-2-methyl-3-pyridinyl)methylidene]amino]-4-methylbenzenesulfinamide is Cc1ccc(S(=O)N/N=C(/c2c(Cl)ccnc2C)N2CCN(c3ncc(Cl)cc3F)CC23CC3)cc1.
What is the InChIKey of N-[(Z)-[[7-(5-chloro-3-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]-(4-chloro-2-methyl-3-pyridinyl)methylidene]amino]-4-methylbenzenesulfinamide?
The InChIKey is UNZAYXOSDZNVLT-QLTSDVKISA-N. The full InChI is InChI=1S/C25H25Cl2FN6OS/c1-16-3-5-19(6-4-16)36(35)32-31-24(22-17(2)29-10-7-20(22)27)34-12-11-33(15-25(34)8-9-25)23-21(28)13-18(26)14-30-23/h3-7,10,13-14,32H,8-9,11-12,15H2,1-2H3/b31-24-.
What are the key properties of N-[(Z)-[[7-(5-chloro-3-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]-(4-chloro-2-methyl-3-pyridinyl)methylidene]amino]-4-methylbenzenesulfinamide?
N-[(Z)-[[7-(5-chloro-3-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]-(4-chloro-2-methyl-3-pyridinyl)methylidene]amino]-4-methylbenzenesulfinamide has a molecular weight of 547.49 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[[7-(5-chloro-3-fluoro-2-pyridinyl)-4,7-diazaspiro[2.5]octan-4-yl]-(4-chloro-2-methyl-3-pyridinyl)methylidene]amino]-4-methylbenzenesulfinamide is sourced from PubChem (CID 170607896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).