1-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea

C16H20ClF3N6O3 — CID 156534145

IUPAC1-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea
SMILESO=C(NC1CCN(C(=O)C(F)(F)F)CC1)N[C@H]1CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C16H20ClF3N6O3/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/h7,9-10H,1-6,8H2,(H,24,27)(H2,22,23,29)/t10-/m0/s1
InChIKeyFZGTVYJOVQJVHE-JTQLQIEISA-N
MW436.82 g/mol
LogP0.85
Rot. Bonds3

About 1-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea

1-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea (PubChem CID 156534145) has the molecular formula C16H20ClF3N6O3 and a molecular weight of 436.82 g/mol. Its IUPAC name is 1-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea
PubChem CID156534145
Molecular FormulaC16H20ClF3N6O3
Molecular Weight436.82 g/mol
Exact Mass436.12
IUPAC Name1-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea
SMILESO=C(NC1CCN(C(=O)C(F)(F)F)CC1)N[C@H]1CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C16H20ClF3N6O3/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/h7,9-10H,1-6,8H2,(H,24,27)(H2,22,23,29)/t10-/m0/s1
InChIKeyFZGTVYJOVQJVHE-JTQLQIEISA-N
XLogP0.85
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.82
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CID 156445438
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CID 156534112
CID 156534112
CID 156750078
CID 156750078
CID 159545456
CID 159545456
CID 171999651
CID 171999651
CID 156468575
CID 156468575
CID 156468578
CID 156468578
CID 156468632
CID 156468632
CID 156468702
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CID 156468706
CID 156468706

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea?
The IUPAC name of 1-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea (CID 156534145) is 1-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea is 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 1-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea?
The InChIKey is FZGTVYJOVQJVHE-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20ClF3N6O3/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/h7,9-10H,1-6,8H2,(H,24,27)(H2,22,23,29)/t10-/m0/s1.
What are the key properties of 1-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea?
1-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea has a molecular weight of 436.82 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea is sourced from PubChem (CID 156534145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).