1-(4-chloro-2-fluorophenyl)-3-[(3S)-1-(5-morpholin-4-ylpyridazin-3-yl)pyrrolidin-3-yl]urea

C19H22ClFN6O2 — CID 164633105

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(3S)-1-(5-morpholin-4-ylpyridazin-3-yl)pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1F)N[C@H]1CCN(c2cc(N3CCOCC3)cnn2)C1
InChIInChI=1S/C19H22ClFN6O2/c20-13-1-2-17(16(21)9-13)24-19(28)23-14-3-4-27(12-14)18-10-15(11-22-25-18)26-5-7-29-8-6-26/h1-2,9-11,14H,3-8,12H2,(H2,23,24,28)/t14-/m0/s1
InChIKeyWUUBDIJGIOZPGP-AWEZNQCLSA-N
MW420.88 g/mol
LogP2.51
Rot. Bonds4

About 1-(4-chloro-2-fluorophenyl)-3-[(3S)-1-(5-morpholin-4-ylpyridazin-3-yl)pyrrolidin-3-yl]urea

1-(4-chloro-2-fluorophenyl)-3-[(3S)-1-(5-morpholin-4-ylpyridazin-3-yl)pyrrolidin-3-yl]urea (PubChem CID 164633105) has the molecular formula C19H22ClFN6O2 and a molecular weight of 420.88 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3S)-1-(5-morpholin-4-ylpyridazin-3-yl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(3S)-1-(5-morpholin-4-ylpyridazin-3-yl)pyrrolidin-3-yl]urea
PubChem CID164633105
Molecular FormulaC19H22ClFN6O2
Molecular Weight420.88 g/mol
Exact Mass420.15
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(3S)-1-(5-morpholin-4-ylpyridazin-3-yl)pyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1F)N[C@H]1CCN(c2cc(N3CCOCC3)cnn2)C1
InChIInChI=1S/C19H22ClFN6O2/c20-13-1-2-17(16(21)9-13)24-19(28)23-14-3-4-27(12-14)18-10-15(11-22-25-18)26-5-7-29-8-6-26/h1-2,9-11,14H,3-8,12H2,(H2,23,24,28)/t14-/m0/s1
InChIKeyWUUBDIJGIOZPGP-AWEZNQCLSA-N
XLogP2.51
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3S)-1-(5-morpholin-4-ylpyridazin-3-yl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3S)-1-(5-morpholin-4-ylpyridazin-3-yl)pyrrolidin-3-yl]urea (CID 164633105) is 1-(4-chloro-2-fluorophenyl)-3-[(3S)-1-(5-morpholin-4-ylpyridazin-3-yl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(3S)-1-(5-morpholin-4-ylpyridazin-3-yl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3S)-1-(5-morpholin-4-ylpyridazin-3-yl)pyrrolidin-3-yl]urea is O=C(Nc1ccc(Cl)cc1F)N[C@H]1CCN(c2cc(N3CCOCC3)cnn2)C1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(3S)-1-(5-morpholin-4-ylpyridazin-3-yl)pyrrolidin-3-yl]urea?
The InChIKey is WUUBDIJGIOZPGP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22ClFN6O2/c20-13-1-2-17(16(21)9-13)24-19(28)23-14-3-4-27(12-14)18-10-15(11-22-25-18)26-5-7-29-8-6-26/h1-2,9-11,14H,3-8,12H2,(H2,23,24,28)/t14-/m0/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3S)-1-(5-morpholin-4-ylpyridazin-3-yl)pyrrolidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3S)-1-(5-morpholin-4-ylpyridazin-3-yl)pyrrolidin-3-yl]urea has a molecular weight of 420.88 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-[(3S)-1-(5-morpholin-4-ylpyridazin-3-yl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 164633105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).