[3-fluoro-4-[[5-[1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C23H25F2N5O5S — CID 123453985

About [3-fluoro-4-[[5-[1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[3-fluoro-4-[[5-[1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 123453985) has the molecular formula C23H25F2N5O5S and a molecular weight of 521.55 g/mol. Its IUPAC name is [3-fluoro-4-[[5-[1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [3-fluoro-4-[[5-[1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• PubChem CID: 123453985
• Molecular Formula: C23H25F2N5O5S
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.15
• IUPAC Name: [3-fluoro-4-[[5-[1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• SMILES: COc1cc(Cn2ccc(C(=O)c3cncnc3NC3CC(COS(N)(=O)=O)CC3F)c2)ccc1F
• InChI: InChI=1S/C23H25F2N5O5S/c1-34-21-8-14(2-3-18(21)24)10-30-5-4-16(11-30)22(31)17-9-27-13-28-23(17)29-20-7-15(6-19(20)25)12-35-36(26,32)33/h2-5,8-9,11,13,15,19-20H,6-7,10,12H2,1H3,(H2,26,32,33)(H,27,28,29)
• InChIKey: BEDZEFJORLXHBE-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[[5-[1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The IUPAC name of [3-fluoro-4-[[5-[1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 123453985) is [3-fluoro-4-[[5-[1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

What is the SMILES notation for [3-fluoro-4-[[5-[1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The canonical SMILES for [3-fluoro-4-[[5-[1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is COc1cc(Cn2ccc(C(=O)c3cncnc3NC3CC(COS(N)(=O)=O)CC3F)c2)ccc1F.

What is the InChIKey of [3-fluoro-4-[[5-[1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The InChIKey is BEDZEFJORLXHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O5S/c1-34-21-8-14(2-3-18(21)24)10-30-5-4-16(11-30)22(31)17-9-27-13-28-23(17)29-20-7-15(6-19(20)25)12-35-36(26,32)33/h2-5,8-9,11,13,15,19-20H,6-7,10,12H2,1H3,(H2,26,32,33)(H,27,28,29).

What are the key properties of [3-fluoro-4-[[5-[1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

[3-fluoro-4-[[5-[1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 521.55 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-[[5-[1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 123453985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).