3-[1-[4-[[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]-2,6-difluorophenyl]pyrrolidin-3-yl]-1,1-dimethylurea

C24H27F2N5O4 — CID 155319428

IUPAC3-[1-[4-[[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]-2,6-difluorophenyl]pyrrolidin-3-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCN(c2c(F)cc(NC[C@@H](O)CN3C(=O)c4ccccc4C3=O)cc2F)C1
InChIInChI=1S/C24H27F2N5O4/c1-29(2)24(35)28-14-7-8-30(12-14)21-19(25)9-15(10-20(21)26)27-11-16(32)13-31-22(33)17-5-3-4-6-18(17)23(31)34/h3-6,9-10,14,16,27,32H,7-8,11-13H2,1-2H3,(H,28,35)/t14?,16-/m1/s1
InChIKeyALSILZDJCCOOKK-BZSJEYESSA-N
MW487.51 g/mol
LogP1.88
Rot. Bonds7

About 3-[1-[4-[[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]-2,6-difluorophenyl]pyrrolidin-3-yl]-1,1-dimethylurea

3-[1-[4-[[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]-2,6-difluorophenyl]pyrrolidin-3-yl]-1,1-dimethylurea (PubChem CID 155319428) has the molecular formula C24H27F2N5O4 and a molecular weight of 487.51 g/mol. Its IUPAC name is 3-[1-[4-[[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]-2,6-difluorophenyl]pyrrolidin-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[1-[4-[[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]-2,6-difluorophenyl]pyrrolidin-3-yl]-1,1-dimethylurea
PubChem CID155319428
Molecular FormulaC24H27F2N5O4
Molecular Weight487.51 g/mol
Exact Mass487.20
IUPAC Name3-[1-[4-[[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]-2,6-difluorophenyl]pyrrolidin-3-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CCN(c2c(F)cc(NC[C@@H](O)CN3C(=O)c4ccccc4C3=O)cc2F)C1
InChIInChI=1S/C24H27F2N5O4/c1-29(2)24(35)28-14-7-8-30(12-14)21-19(25)9-15(10-20(21)26)27-11-16(32)13-31-22(33)17-5-3-4-6-18(17)23(31)34/h3-6,9-10,14,16,27,32H,7-8,11-13H2,1-2H3,(H,28,35)/t14?,16-/m1/s1
InChIKeyALSILZDJCCOOKK-BZSJEYESSA-N
XLogP1.88
TPSA105.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]-2,6-difluorophenyl]pyrrolidin-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[1-[4-[[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]-2,6-difluorophenyl]pyrrolidin-3-yl]-1,1-dimethylurea (CID 155319428) is 3-[1-[4-[[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]-2,6-difluorophenyl]pyrrolidin-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[1-[4-[[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]-2,6-difluorophenyl]pyrrolidin-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[1-[4-[[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]-2,6-difluorophenyl]pyrrolidin-3-yl]-1,1-dimethylurea is CN(C)C(=O)NC1CCN(c2c(F)cc(NC[C@@H](O)CN3C(=O)c4ccccc4C3=O)cc2F)C1.
What is the InChIKey of 3-[1-[4-[[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]-2,6-difluorophenyl]pyrrolidin-3-yl]-1,1-dimethylurea?
The InChIKey is ALSILZDJCCOOKK-BZSJEYESSA-N. The full InChI is InChI=1S/C24H27F2N5O4/c1-29(2)24(35)28-14-7-8-30(12-14)21-19(25)9-15(10-20(21)26)27-11-16(32)13-31-22(33)17-5-3-4-6-18(17)23(31)34/h3-6,9-10,14,16,27,32H,7-8,11-13H2,1-2H3,(H,28,35)/t14?,16-/m1/s1.
What are the key properties of 3-[1-[4-[[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]-2,6-difluorophenyl]pyrrolidin-3-yl]-1,1-dimethylurea?
3-[1-[4-[[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]-2,6-difluorophenyl]pyrrolidin-3-yl]-1,1-dimethylurea has a molecular weight of 487.51 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]-2,6-difluorophenyl]pyrrolidin-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 155319428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).