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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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).