1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(difluoromethoxy)phenyl]urea

C16H16ClF2N5O3 — CID 156534076

IUPAC1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(difluoromethoxy)phenyl]urea
SMILESO=C(Nc1cccc(OC(F)F)c1)N[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C16H16ClF2N5O3/c17-13-12(7-20-23-14(13)25)24-5-4-10(8-24)22-16(26)21-9-2-1-3-11(6-9)27-15(18)19/h1-3,6-7,10,15H,4-5,8H2,(H,23,25)(H2,21,22,26)/t10-/m1/s1
InChIKeyGSGZNWGDGDFVBZ-SNVBAGLBSA-N
MW399.79 g/mol
LogP2.43
Rot. Bonds5

About 1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(difluoromethoxy)phenyl]urea

1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(difluoromethoxy)phenyl]urea (PubChem CID 156534076) has the molecular formula C16H16ClF2N5O3 and a molecular weight of 399.79 g/mol. Its IUPAC name is 1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(difluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(difluoromethoxy)phenyl]urea
PubChem CID156534076
Molecular FormulaC16H16ClF2N5O3
Molecular Weight399.79 g/mol
Exact Mass399.09
IUPAC Name1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(difluoromethoxy)phenyl]urea
SMILESO=C(Nc1cccc(OC(F)F)c1)N[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C16H16ClF2N5O3/c17-13-12(7-20-23-14(13)25)24-5-4-10(8-24)22-16(26)21-9-2-1-3-11(6-9)27-15(18)19/h1-3,6-7,10,15H,4-5,8H2,(H,23,25)(H2,21,22,26)/t10-/m1/s1
InChIKeyGSGZNWGDGDFVBZ-SNVBAGLBSA-N
XLogP2.43
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.79
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 156534284
3-[[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamoylamino]benzoic acid
CID 156534224
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
tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate
CID 133380878
methyl 3-[[3-(difluoromethoxy)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 56823494
[4-(cyclopropylcarbamoyl)cyclohexyl] N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate
CID 162453447
1-[3-(difluoromethoxy)phenyl]-3-(oxan-4-yl)urea
CID 86776784
N-[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-2-oxo-3,4-dihydro-1H-quinazoline-7-carboxamide
CID 166273273
5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 154844709
1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[1-(2-fluorophenyl)pyrrolidin-3-yl]urea
CID 166236117
5-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-1H-pyridazin-6-one
CID 133330747
4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;tert-butyl N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate;4,5-dichloro-1H-pyridazin-6-one;hydrochloride
CID 158850415

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(difluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(difluoromethoxy)phenyl]urea (CID 156534076) is 1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(difluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(difluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(difluoromethoxy)phenyl]urea is O=C(Nc1cccc(OC(F)F)c1)N[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1.
What is the InChIKey of 1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(difluoromethoxy)phenyl]urea?
The InChIKey is GSGZNWGDGDFVBZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16ClF2N5O3/c17-13-12(7-20-23-14(13)25)24-5-4-10(8-24)22-16(26)21-9-2-1-3-11(6-9)27-15(18)19/h1-3,6-7,10,15H,4-5,8H2,(H,23,25)(H2,21,22,26)/t10-/m1/s1.
What are the key properties of 1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(difluoromethoxy)phenyl]urea?
1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(difluoromethoxy)phenyl]urea has a molecular weight of 399.79 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[3-(difluoromethoxy)phenyl]urea is sourced from PubChem (CID 156534076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).