1-[4-[2-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxy-4-pyridinyl]-3-fluorophenyl]-3-cyclopropylurea

C23H22ClFN6O3 — CID 164761526

IUPAC1-[4-[2-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxy-4-pyridinyl]-3-fluorophenyl]-3-cyclopropylurea
SMILESO=C(Nc1ccc(-c2ccnc(O[C@@H]3CCN(c4cn[nH]c(=O)c4Cl)C3)c2)c(F)c1)NC1CC1
InChIInChI=1S/C23H22ClFN6O3/c24-21-19(11-27-30-22(21)32)31-8-6-16(12-31)34-20-9-13(5-7-26-20)17-4-3-15(10-18(17)25)29-23(33)28-14-1-2-14/h3-5,7,9-11,14,16H,1-2,6,8,12H2,(H,30,32)(H2,28,29,33)/t16-/m1/s1
InChIKeyBUWFZGRJBIQQKN-MRXNPFEDSA-N
MW484.92 g/mol
LogP3.57
Rot. Bonds6

About 1-[4-[2-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxy-4-pyridinyl]-3-fluorophenyl]-3-cyclopropylurea

1-[4-[2-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxy-4-pyridinyl]-3-fluorophenyl]-3-cyclopropylurea (PubChem CID 164761526) has the molecular formula C23H22ClFN6O3 and a molecular weight of 484.92 g/mol. Its IUPAC name is 1-[4-[2-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxy-4-pyridinyl]-3-fluorophenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[4-[2-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxy-4-pyridinyl]-3-fluorophenyl]-3-cyclopropylurea
PubChem CID164761526
Molecular FormulaC23H22ClFN6O3
Molecular Weight484.92 g/mol
Exact Mass484.14
IUPAC Name1-[4-[2-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxy-4-pyridinyl]-3-fluorophenyl]-3-cyclopropylurea
SMILESO=C(Nc1ccc(-c2ccnc(O[C@@H]3CCN(c4cn[nH]c(=O)c4Cl)C3)c2)c(F)c1)NC1CC1
InChIInChI=1S/C23H22ClFN6O3/c24-21-19(11-27-30-22(21)32)31-8-6-16(12-31)34-20-9-13(5-7-26-20)17-4-3-15(10-18(17)25)29-23(33)28-14-1-2-14/h3-5,7,9-11,14,16H,1-2,6,8,12H2,(H,30,32)(H2,28,29,33)/t16-/m1/s1
InChIKeyBUWFZGRJBIQQKN-MRXNPFEDSA-N
XLogP3.57
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxy-4-pyridinyl]-3-fluorophenyl]-3-cyclopropylurea?
The IUPAC name of 1-[4-[2-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxy-4-pyridinyl]-3-fluorophenyl]-3-cyclopropylurea (CID 164761526) is 1-[4-[2-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxy-4-pyridinyl]-3-fluorophenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[4-[2-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxy-4-pyridinyl]-3-fluorophenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[4-[2-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxy-4-pyridinyl]-3-fluorophenyl]-3-cyclopropylurea is O=C(Nc1ccc(-c2ccnc(O[C@@H]3CCN(c4cn[nH]c(=O)c4Cl)C3)c2)c(F)c1)NC1CC1.
What is the InChIKey of 1-[4-[2-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxy-4-pyridinyl]-3-fluorophenyl]-3-cyclopropylurea?
The InChIKey is BUWFZGRJBIQQKN-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22ClFN6O3/c24-21-19(11-27-30-22(21)32)31-8-6-16(12-31)34-20-9-13(5-7-26-20)17-4-3-15(10-18(17)25)29-23(33)28-14-1-2-14/h3-5,7,9-11,14,16H,1-2,6,8,12H2,(H,30,32)(H2,28,29,33)/t16-/m1/s1.
What are the key properties of 1-[4-[2-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxy-4-pyridinyl]-3-fluorophenyl]-3-cyclopropylurea?
1-[4-[2-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxy-4-pyridinyl]-3-fluorophenyl]-3-cyclopropylurea has a molecular weight of 484.92 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxy-4-pyridinyl]-3-fluorophenyl]-3-cyclopropylurea is sourced from PubChem (CID 164761526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).