1-(3-chloro-4-methylphenyl)-3-(3,4-difluorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea

C31H34ClF2N5O2 — CID 69146978

IUPAC1-(3-chloro-4-methylphenyl)-3-(3,4-difluorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea
SMILESCc1ccc(N(CCCN2CC3CN(C(=O)c4c(C)ccnc4C)CC3C2)C(=O)Nc2ccc(F)c(F)c2)cc1Cl
InChIInChI=1S/C31H34ClF2N5O2/c1-19-5-7-25(14-26(19)32)39(31(41)36-24-6-8-27(33)28(34)13-24)12-4-11-37-15-22-17-38(18-23(22)16-37)30(40)29-20(2)9-10-35-21(29)3/h5-10,13-14,22-23H,4,11-12,15-18H2,1-3H3,(H,36,41)
InChIKeyHNAAHAFRRSTRJA-UHFFFAOYSA-N
MW582.10 g/mol
LogP6.07
Rot. Bonds7

About 1-(3-chloro-4-methylphenyl)-3-(3,4-difluorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea

1-(3-chloro-4-methylphenyl)-3-(3,4-difluorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea (PubChem CID 69146978) has the molecular formula C31H34ClF2N5O2 and a molecular weight of 582.10 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(3,4-difluorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(3,4-difluorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea
PubChem CID69146978
Molecular FormulaC31H34ClF2N5O2
Molecular Weight582.10 g/mol
Exact Mass581.24
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(3,4-difluorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea
SMILESCc1ccc(N(CCCN2CC3CN(C(=O)c4c(C)ccnc4C)CC3C2)C(=O)Nc2ccc(F)c(F)c2)cc1Cl
InChIInChI=1S/C31H34ClF2N5O2/c1-19-5-7-25(14-26(19)32)39(31(41)36-24-6-8-27(33)28(34)13-24)12-4-11-37-15-22-17-38(18-23(22)16-37)30(40)29-20(2)9-10-35-21(29)3/h5-10,13-14,22-23H,4,11-12,15-18H2,1-3H3,(H,36,41)
InChIKeyHNAAHAFRRSTRJA-UHFFFAOYSA-N
XLogP6.07
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.10
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-chloro-4-methylphenyl)-3-(3,4-difluorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(3,4-difluorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(3,4-difluorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea (CID 69146978) is 1-(3-chloro-4-methylphenyl)-3-(3,4-difluorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(3,4-difluorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(3,4-difluorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea is Cc1ccc(N(CCCN2CC3CN(C(=O)c4c(C)ccnc4C)CC3C2)C(=O)Nc2ccc(F)c(F)c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(3,4-difluorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea?
The InChIKey is HNAAHAFRRSTRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClF2N5O2/c1-19-5-7-25(14-26(19)32)39(31(41)36-24-6-8-27(33)28(34)13-24)12-4-11-37-15-22-17-38(18-23(22)16-37)30(40)29-20(2)9-10-35-21(29)3/h5-10,13-14,22-23H,4,11-12,15-18H2,1-3H3,(H,36,41).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(3,4-difluorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea?
1-(3-chloro-4-methylphenyl)-3-(3,4-difluorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea has a molecular weight of 582.10 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(3,4-difluorophenyl)-1-[3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]urea is sourced from PubChem (CID 69146978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).