1-[4-[[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea

C37H48F3N5O9S — CID 129242277

About 1-[4-[[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea

1-[4-[[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea (PubChem CID 129242277) has the molecular formula C37H48F3N5O9S and a molecular weight of 795.88 g/mol. Its IUPAC name is 1-[4-[[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
• PubChem CID: 129242277
• Molecular Formula: C37H48F3N5O9S
• Molecular Weight: 795.88 g/mol
• Exact Mass: 795.31
• IUPAC Name: 1-[4-[[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
• SMILES: CN(CCCCNC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)S(=O)(=O)c1ccc(C(F)(F)F)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
• InChI: InChI=1S/C37H48F3N5O9S/c1-45(17-5-4-15-42-35(51)44-30(21-46)33(49)34(50)31(48)22-47)55(52,53)25-10-11-28(37(38,39)40)23(18-25)19-43-36(13-14-36)29-20-41-16-12-26(29)27-6-2-3-7-32(27)54-24-8-9-24/h2-3,6-7,10-12,16,18,20,24,30-31,33-34,43,46-50H,4-5,8-9,13-15,17,19,21-22H2,1H3,(H2,42,44,51)/t30-,31+,33+,34+/m0/s1
• InChIKey: FDHKCZCTEVCAQJ-WVBWOMQXSA-N
• XLogP: 2.22
• TPSA: 213.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.88
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?

The IUPAC name of 1-[4-[[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea (CID 129242277) is 1-[4-[[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea.

What is the SMILES notation for 1-[4-[[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?

The canonical SMILES for 1-[4-[[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea is CN(CCCCNC(=O)N[C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)S(=O)(=O)c1ccc(C(F)(F)F)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.

What is the InChIKey of 1-[4-[[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?

The InChIKey is FDHKCZCTEVCAQJ-WVBWOMQXSA-N. The full InChI is InChI=1S/C37H48F3N5O9S/c1-45(17-5-4-15-42-35(51)44-30(21-46)33(49)34(50)31(48)22-47)55(52,53)25-10-11-28(37(38,39)40)23(18-25)19-43-36(13-14-36)29-20-41-16-12-26(29)27-6-2-3-7-32(27)54-24-8-9-24/h2-3,6-7,10-12,16,18,20,24,30-31,33-34,43,46-50H,4-5,8-9,13-15,17,19,21-22H2,1H3,(H2,42,44,51)/t30-,31+,33+,34+/m0/s1.

What are the key properties of 1-[4-[[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea?

1-[4-[[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea has a molecular weight of 795.88 g/mol, XLogP of 2.22, 20 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea is sourced from PubChem (CID 129242277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).