N-[(3-amino-4-bromophenyl)methyl]-6-cyclopropyloxy-N-(2-methylsulfanyl-3-pyridinyl)pyridine-3-carboxamide

C22H21BrN4O2S — CID 172605394

IUPACN-[(3-amino-4-bromophenyl)methyl]-6-cyclopropyloxy-N-(2-methylsulfanyl-3-pyridinyl)pyridine-3-carboxamide
SMILESCSc1ncccc1N(Cc1ccc(Br)c(N)c1)C(=O)c1ccc(OC2CC2)nc1
InChIInChI=1S/C22H21BrN4O2S/c1-30-21-19(3-2-10-25-21)27(13-14-4-8-17(23)18(24)11-14)22(28)15-5-9-20(26-12-15)29-16-6-7-16/h2-5,8-12,16H,6-7,13,24H2,1H3
InChIKeyOUTBDKWNXQGDQV-UHFFFAOYSA-N
MW485.41 g/mol
LogP4.93
Rot. Bonds7

About N-[(3-amino-4-bromophenyl)methyl]-6-cyclopropyloxy-N-(2-methylsulfanyl-3-pyridinyl)pyridine-3-carboxamide

N-[(3-amino-4-bromophenyl)methyl]-6-cyclopropyloxy-N-(2-methylsulfanyl-3-pyridinyl)pyridine-3-carboxamide (PubChem CID 172605394) has the molecular formula C22H21BrN4O2S and a molecular weight of 485.41 g/mol. Its IUPAC name is N-[(3-amino-4-bromophenyl)methyl]-6-cyclopropyloxy-N-(2-methylsulfanyl-3-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-amino-4-bromophenyl)methyl]-6-cyclopropyloxy-N-(2-methylsulfanyl-3-pyridinyl)pyridine-3-carboxamide
PubChem CID172605394
Molecular FormulaC22H21BrN4O2S
Molecular Weight485.41 g/mol
Exact Mass484.06
IUPAC NameN-[(3-amino-4-bromophenyl)methyl]-6-cyclopropyloxy-N-(2-methylsulfanyl-3-pyridinyl)pyridine-3-carboxamide
SMILESCSc1ncccc1N(Cc1ccc(Br)c(N)c1)C(=O)c1ccc(OC2CC2)nc1
InChIInChI=1S/C22H21BrN4O2S/c1-30-21-19(3-2-10-25-21)27(13-14-4-8-17(23)18(24)11-14)22(28)15-5-9-20(26-12-15)29-16-6-7-16/h2-5,8-12,16H,6-7,13,24H2,1H3
InChIKeyOUTBDKWNXQGDQV-UHFFFAOYSA-N
XLogP4.93
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-4-bromophenyl)methyl]-6-cyclopropyloxy-N-(2-methylsulfanyl-3-pyridinyl)pyridine-3-carboxamide?
The IUPAC name of N-[(3-amino-4-bromophenyl)methyl]-6-cyclopropyloxy-N-(2-methylsulfanyl-3-pyridinyl)pyridine-3-carboxamide (CID 172605394) is N-[(3-amino-4-bromophenyl)methyl]-6-cyclopropyloxy-N-(2-methylsulfanyl-3-pyridinyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(3-amino-4-bromophenyl)methyl]-6-cyclopropyloxy-N-(2-methylsulfanyl-3-pyridinyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(3-amino-4-bromophenyl)methyl]-6-cyclopropyloxy-N-(2-methylsulfanyl-3-pyridinyl)pyridine-3-carboxamide is CSc1ncccc1N(Cc1ccc(Br)c(N)c1)C(=O)c1ccc(OC2CC2)nc1.
What is the InChIKey of N-[(3-amino-4-bromophenyl)methyl]-6-cyclopropyloxy-N-(2-methylsulfanyl-3-pyridinyl)pyridine-3-carboxamide?
The InChIKey is OUTBDKWNXQGDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O2S/c1-30-21-19(3-2-10-25-21)27(13-14-4-8-17(23)18(24)11-14)22(28)15-5-9-20(26-12-15)29-16-6-7-16/h2-5,8-12,16H,6-7,13,24H2,1H3.
What are the key properties of N-[(3-amino-4-bromophenyl)methyl]-6-cyclopropyloxy-N-(2-methylsulfanyl-3-pyridinyl)pyridine-3-carboxamide?
N-[(3-amino-4-bromophenyl)methyl]-6-cyclopropyloxy-N-(2-methylsulfanyl-3-pyridinyl)pyridine-3-carboxamide has a molecular weight of 485.41 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-4-bromophenyl)methyl]-6-cyclopropyloxy-N-(2-methylsulfanyl-3-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 172605394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).