tert-butyl N-[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]-N-(3,3-difluorocyclobutyl)carbamate

C17H23ClF2N4O2 — CID 167504022

IUPACtert-butyl N-[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]-N-(3,3-difluorocyclobutyl)carbamate
SMILESCC(C)(C)OC(=O)N(C1CCN(c2ccc(Cl)nn2)C1)C1CC(F)(F)C1
InChIInChI=1S/C17H23ClF2N4O2/c1-16(2,3)26-15(25)24(12-8-17(19,20)9-12)11-6-7-23(10-11)14-5-4-13(18)21-22-14/h4-5,11-12H,6-10H2,1-3H3
InChIKeyHZZUERYLYKOBRV-UHFFFAOYSA-N
MW388.85 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl N-[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]-N-(3,3-difluorocyclobutyl)carbamate

tert-butyl N-[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]-N-(3,3-difluorocyclobutyl)carbamate (PubChem CID 167504022) has the molecular formula C17H23ClF2N4O2 and a molecular weight of 388.85 g/mol. Its IUPAC name is tert-butyl N-[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]-N-(3,3-difluorocyclobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]-N-(3,3-difluorocyclobutyl)carbamate
PubChem CID167504022
Molecular FormulaC17H23ClF2N4O2
Molecular Weight388.85 g/mol
Exact Mass388.15
IUPAC Nametert-butyl N-[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]-N-(3,3-difluorocyclobutyl)carbamate
SMILESCC(C)(C)OC(=O)N(C1CCN(c2ccc(Cl)nn2)C1)C1CC(F)(F)C1
InChIInChI=1S/C17H23ClF2N4O2/c1-16(2,3)26-15(25)24(12-8-17(19,20)9-12)11-6-7-23(10-11)14-5-4-13(18)21-22-14/h4-5,11-12H,6-10H2,1-3H3
InChIKeyHZZUERYLYKOBRV-UHFFFAOYSA-N
XLogP3.74
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]-N-(3-fluorocyclobutyl)carbamate
CID 167503935
tert-butyl N-[1-(6-chloro-1,5-naphthyridin-2-yl)pyrrolidin-3-yl]-N-cyclopropylcarbamate
CID 162433725
6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]pyridazine-3-carboxylic acid
CID 175506304
(3R)-N-tert-butyl-1-(6-chloropyridazin-3-yl)-N-methylpyrrolidin-3-amine
CID 167504088
tert-butyl N-methyl-N-[1-(6-methylpyridazin-3-yl)azetidin-3-yl]carbamate
CID 146078134
CID 175963719
CID 175963719
tert-butyl N-[(3R)-1-[6-(5-bromo-3-hydroxy-2-pyridinyl)pyridazin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 155287402
tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine
CID 161346110
lithium tert-butyl N-cyclopropyl-N-[(3R)-1-[5-(oxomethyl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate
CID 175506318
tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 137481317
tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(3,3-dimethylcyclobutyl)carbamate
CID 167503825
2-[(3R,4S)-1-(6-chloropyridazin-3-yl)-3-methylpiperidin-4-yl]ethanol
CID 54099591

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]-N-(3,3-difluorocyclobutyl)carbamate?
The IUPAC name of tert-butyl N-[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]-N-(3,3-difluorocyclobutyl)carbamate (CID 167504022) is tert-butyl N-[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]-N-(3,3-difluorocyclobutyl)carbamate.
What is the SMILES notation for tert-butyl N-[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]-N-(3,3-difluorocyclobutyl)carbamate?
The canonical SMILES for tert-butyl N-[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]-N-(3,3-difluorocyclobutyl)carbamate is CC(C)(C)OC(=O)N(C1CCN(c2ccc(Cl)nn2)C1)C1CC(F)(F)C1.
What is the InChIKey of tert-butyl N-[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]-N-(3,3-difluorocyclobutyl)carbamate?
The InChIKey is HZZUERYLYKOBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClF2N4O2/c1-16(2,3)26-15(25)24(12-8-17(19,20)9-12)11-6-7-23(10-11)14-5-4-13(18)21-22-14/h4-5,11-12H,6-10H2,1-3H3.
What are the key properties of tert-butyl N-[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]-N-(3,3-difluorocyclobutyl)carbamate?
tert-butyl N-[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]-N-(3,3-difluorocyclobutyl)carbamate has a molecular weight of 388.85 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]-N-(3,3-difluorocyclobutyl)carbamate is sourced from PubChem (CID 167504022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).