N-[1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]tetrazolo[1,5-b]pyridazin-6-amine

C18H21ClFN7 — CID 133450695

IUPACN-[1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]tetrazolo[1,5-b]pyridazin-6-amine
SMILESCC(C)(C)N1CCC(Nc2ccc3nnnn3n2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C18H21ClFN7/c1-18(2,3)26-9-8-14(17(26)11-4-5-12(19)13(20)10-11)21-15-6-7-16-22-24-25-27(16)23-15/h4-7,10,14,17H,8-9H2,1-3H3,(H,21,23)
InChIKeyPLURYWIMDGHXTE-UHFFFAOYSA-N
MW389.87 g/mol
LogP3.34
Rot. Bonds3

About N-[1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]tetrazolo[1,5-b]pyridazin-6-amine

N-[1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]tetrazolo[1,5-b]pyridazin-6-amine (PubChem CID 133450695) has the molecular formula C18H21ClFN7 and a molecular weight of 389.87 g/mol. Its IUPAC name is N-[1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]tetrazolo[1,5-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]tetrazolo[1,5-b]pyridazin-6-amine
PubChem CID133450695
Molecular FormulaC18H21ClFN7
Molecular Weight389.87 g/mol
Exact Mass389.15
IUPAC NameN-[1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]tetrazolo[1,5-b]pyridazin-6-amine
SMILESCC(C)(C)N1CCC(Nc2ccc3nnnn3n2)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C18H21ClFN7/c1-18(2,3)26-9-8-14(17(26)11-4-5-12(19)13(20)10-11)21-15-6-7-16-22-24-25-27(16)23-15/h4-7,10,14,17H,8-9H2,1-3H3,(H,21,23)
InChIKeyPLURYWIMDGHXTE-UHFFFAOYSA-N
XLogP3.34
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.87
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]tetrazolo[1,5-b]pyridazin-6-amine
CID 124856956
N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]tetrazolo[1,5-b]pyridazin-6-amine
CID 124868498
N-(2,2-dimethylcyclopropyl)tetrazolo[1,5-b]pyridazin-6-amine
CID 78968755
N-(4,4-dimethylcyclohexyl)tetrazolo[1,5-b]pyridazin-6-amine
CID 79033610
N-(oxan-4-yl)tetrazolo[1,5-b]pyridazin-6-amine
CID 112731148
N-[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide
CID 97242249
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)tetrazolo[1,5-b]pyridazin-6-amine
CID 133435737
1-tert-butyl-2-(3-chloro-4-fluorophenyl)piperidin-3-amine
CID 81159903
N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]tetrazolo[1,5-b]pyridazin-6-amine
CID 133347406
N-(1-cyclopropylethyl)tetrazolo[1,5-b]pyridazin-6-amine
CID 47136349
N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)tetrazolo[1,5-b]pyridazin-6-amine
CID 127441909
1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine
CID 81159154

Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]tetrazolo[1,5-b]pyridazin-6-amine?
The IUPAC name of N-[1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]tetrazolo[1,5-b]pyridazin-6-amine (CID 133450695) is N-[1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]tetrazolo[1,5-b]pyridazin-6-amine.
What is the SMILES notation for N-[1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]tetrazolo[1,5-b]pyridazin-6-amine?
The canonical SMILES for N-[1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]tetrazolo[1,5-b]pyridazin-6-amine is CC(C)(C)N1CCC(Nc2ccc3nnnn3n2)C1c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]tetrazolo[1,5-b]pyridazin-6-amine?
The InChIKey is PLURYWIMDGHXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN7/c1-18(2,3)26-9-8-14(17(26)11-4-5-12(19)13(20)10-11)21-15-6-7-16-22-24-25-27(16)23-15/h4-7,10,14,17H,8-9H2,1-3H3,(H,21,23).
What are the key properties of N-[1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]tetrazolo[1,5-b]pyridazin-6-amine?
N-[1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]tetrazolo[1,5-b]pyridazin-6-amine has a molecular weight of 389.87 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-tert-butyl-2-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]tetrazolo[1,5-b]pyridazin-6-amine is sourced from PubChem (CID 133450695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).