1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-cyclopropylurea

C22H30F2N4O2 — CID 118340970

IUPAC1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-cyclopropylurea
SMILESN[C@H]1C[C@@H](N2CC3CC(NC(=O)NC4CC4)CC3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H30F2N4O2/c23-14-1-4-19(24)18(7-14)21-20(25)8-17(11-30-21)28-9-12-5-16(6-13(12)10-28)27-22(29)26-15-2-3-15/h1,4,7,12-13,15-17,20-21H,2-3,5-6,8-11,25H2,(H2,26,27,29)/t12?,13?,16?,17-,20+,21-/m1/s1
InChIKeyYXPVUNWPXLRBMP-NJRHHBHGSA-N
MW420.50 g/mol
LogP2.29
Rot. Bonds4

About 1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-cyclopropylurea

1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-cyclopropylurea (PubChem CID 118340970) has the molecular formula C22H30F2N4O2 and a molecular weight of 420.50 g/mol. Its IUPAC name is 1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-cyclopropylurea
PubChem CID118340970
Molecular FormulaC22H30F2N4O2
Molecular Weight420.50 g/mol
Exact Mass420.23
IUPAC Name1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-cyclopropylurea
SMILESN[C@H]1C[C@@H](N2CC3CC(NC(=O)NC4CC4)CC3C2)CO[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C22H30F2N4O2/c23-14-1-4-19(24)18(7-14)21-20(25)8-17(11-30-21)28-9-12-5-16(6-13(12)10-28)27-22(29)26-15-2-3-15/h1,4,7,12-13,15-17,20-21H,2-3,5-6,8-11,25H2,(H2,26,27,29)/t12?,13?,16?,17-,20+,21-/m1/s1
InChIKeyYXPVUNWPXLRBMP-NJRHHBHGSA-N
XLogP2.29
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-cyclopropylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-cyclopropylpropanamide
CID 90127932
methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 90127796
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
CID 90127826
2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 118340964
8-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-cyclopropyl-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 123486960
(2R,3S,5R)-5-[5-(amino-methylidene-oxo-λ6-sulfanyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine
CID 123421978
(2R)-5-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 144608007
(2R,5R)-2-(2,5-difluorophenyl)-5-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-3-amine
CID 144608129
(2R,3S,5R)-5-[5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine
CID 90127842
[6-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-cyclopropylmethanone
CID 123183907
1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-methylpropan-1-one
CID 118351344
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
CID 90127802

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-cyclopropylurea?
The IUPAC name of 1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-cyclopropylurea (CID 118340970) is 1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-cyclopropylurea.
What is the SMILES notation for 1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-cyclopropylurea?
The canonical SMILES for 1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-cyclopropylurea is N[C@H]1C[C@@H](N2CC3CC(NC(=O)NC4CC4)CC3C2)CO[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of 1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-cyclopropylurea?
The InChIKey is YXPVUNWPXLRBMP-NJRHHBHGSA-N. The full InChI is InChI=1S/C22H30F2N4O2/c23-14-1-4-19(24)18(7-14)21-20(25)8-17(11-30-21)28-9-12-5-16(6-13(12)10-28)27-22(29)26-15-2-3-15/h1,4,7,12-13,15-17,20-21H,2-3,5-6,8-11,25H2,(H2,26,27,29)/t12?,13?,16?,17-,20+,21-/m1/s1.
What are the key properties of 1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-cyclopropylurea?
1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-cyclopropylurea has a molecular weight of 420.50 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-cyclopropylurea is sourced from PubChem (CID 118340970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).