1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S)-3,4,6-trihydroxy-2-methylhexyl]urea

C39H52ClFN4O8S — CID 166863983

About 1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S)-3,4,6-trihydroxy-2-methylhexyl]urea

1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S)-3,4,6-trihydroxy-2-methylhexyl]urea (PubChem CID 166863983) has the molecular formula C39H52ClFN4O8S and a molecular weight of 791.38 g/mol. Its IUPAC name is 1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S)-3,4,6-trihydroxy-2-methylhexyl]urea.

Molecular Properties

• Compound Name: 1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S)-3,4,6-trihydroxy-2-methylhexyl]urea
• PubChem CID: 166863983
• Molecular Formula: C39H52ClFN4O8S
• Molecular Weight: 791.38 g/mol
• Exact Mass: 790.32
• IUPAC Name: 1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S)-3,4,6-trihydroxy-2-methylhexyl]urea
• SMILES: CC(C)N(CCCCNC(=O)NC[C@H](C)C(O)C(O)CCO)S(=O)(=O)c1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1F
• InChI: InChI=1S/C39H52ClFN4O8S/c1-25(2)45(18-7-6-16-43-38(49)44-22-26(3)37(48)34(47)13-19-46)54(50,51)36-20-27(32(40)21-33(36)41)24-52-39(14-15-39)31-23-42-17-12-29(31)30-8-4-5-9-35(30)53-28-10-11-28/h4-5,8-9,12,17,20-21,23,25-26,28,34,37,46-48H,6-7,10-11,13-16,18-19,22,24H2,1-3H3,(H2,43,44,49)/t26-,34?,37?/m0/s1
• InChIKey: PRGZTUCIFONJJH-YRRZCKKJSA-N
• XLogP: 5.51
• TPSA: 170.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.38
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S)-3,4,6-trihydroxy-2-methylhexyl]urea?

The IUPAC name of 1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S)-3,4,6-trihydroxy-2-methylhexyl]urea (CID 166863983) is 1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S)-3,4,6-trihydroxy-2-methylhexyl]urea.

What is the SMILES notation for 1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S)-3,4,6-trihydroxy-2-methylhexyl]urea?

The canonical SMILES for 1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S)-3,4,6-trihydroxy-2-methylhexyl]urea is CC(C)N(CCCCNC(=O)NC[C@H](C)C(O)C(O)CCO)S(=O)(=O)c1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1F.

What is the InChIKey of 1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S)-3,4,6-trihydroxy-2-methylhexyl]urea?

The InChIKey is PRGZTUCIFONJJH-YRRZCKKJSA-N. The full InChI is InChI=1S/C39H52ClFN4O8S/c1-25(2)45(18-7-6-16-43-38(49)44-22-26(3)37(48)34(47)13-19-46)54(50,51)36-20-27(32(40)21-33(36)41)24-52-39(14-15-39)31-23-42-17-12-29(31)30-8-4-5-9-35(30)53-28-10-11-28/h4-5,8-9,12,17,20-21,23,25-26,28,34,37,46-48H,6-7,10-11,13-16,18-19,22,24H2,1-3H3,(H2,43,44,49)/t26-,34?,37?/m0/s1.

What are the key properties of 1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S)-3,4,6-trihydroxy-2-methylhexyl]urea?

1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S)-3,4,6-trihydroxy-2-methylhexyl]urea has a molecular weight of 791.38 g/mol, XLogP of 5.51, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S)-3,4,6-trihydroxy-2-methylhexyl]urea is sourced from PubChem (CID 166863983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).