4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;hydrochloride

C24H32Cl3F3N10O4 — CID 159545456

IUPAC4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;hydrochloride
SMILESCl.N[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1.O=C(NC1CCN(C(=O)C(F)(F)F)CC1)N[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C16H20ClF3N6O3.C8H11ClN4O.ClH/c17-12-11(7-21-24-13(12)27)26-6-3-10(8-26)23-15(29)22-9-1-4-25(5-2-9)14(28)16(18,19)20;9-7-6(3-11-12-8(7)14)13-2-1-5(10)4-13;/h7,9-10H,1-6,8H2,(H,24,27)(H2,22,23,29);3,5H,1-2,4,10H2,(H,12,14);1H/t10-;5-;/m11./s1
InChIKeyWGNHEWVIGPIIOP-PARJAMILSA-N
MW687.94 g/mol
LogP1.24
Rot. Bonds4

About 4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;hydrochloride

4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;hydrochloride (PubChem CID 159545456) has the molecular formula C24H32Cl3F3N10O4 and a molecular weight of 687.94 g/mol. Its IUPAC name is 4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;hydrochloride.

Molecular Properties

Compound Name4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;hydrochloride
PubChem CID159545456
Molecular FormulaC24H32Cl3F3N10O4
Molecular Weight687.94 g/mol
Exact Mass686.16
IUPAC Name4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;hydrochloride
SMILESCl.N[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1.O=C(NC1CCN(C(=O)C(F)(F)F)CC1)N[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C16H20ClF3N6O3.C8H11ClN4O.ClH/c17-12-11(7-21-24-13(12)27)26-6-3-10(8-26)23-15(29)22-9-1-4-25(5-2-9)14(28)16(18,19)20;9-7-6(3-11-12-8(7)14)13-2-1-5(10)4-13;/h7,9-10H,1-6,8H2,(H,24,27)(H2,22,23,29);3,5H,1-2,4,10H2,(H,12,14);1H/t10-;5-;/m11./s1
InChIKeyWGNHEWVIGPIIOP-PARJAMILSA-N
XLogP1.24
TPSA185.44 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.94
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;hydrochloride?
The IUPAC name of 4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;hydrochloride (CID 159545456) is 4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;hydrochloride.
What is the SMILES notation for 4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;hydrochloride?
The canonical SMILES for 4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;hydrochloride is Cl.N[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1.O=C(NC1CCN(C(=O)C(F)(F)F)CC1)N[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1.
What is the InChIKey of 4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;hydrochloride?
The InChIKey is WGNHEWVIGPIIOP-PARJAMILSA-N. The full InChI is InChI=1S/C16H20ClF3N6O3.C8H11ClN4O.ClH/c17-12-11(7-21-24-13(12)27)26-6-3-10(8-26)23-15(29)22-9-1-4-25(5-2-9)14(28)16(18,19)20;9-7-6(3-11-12-8(7)14)13-2-1-5(10)4-13;/h7,9-10H,1-6,8H2,(H,24,27)(H2,22,23,29);3,5H,1-2,4,10H2,(H,12,14);1H/t10-;5-;/m11./s1.
What are the key properties of 4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;hydrochloride?
4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;hydrochloride has a molecular weight of 687.94 g/mol, XLogP of 1.24, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;hydrochloride is sourced from PubChem (CID 159545456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).