4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanyl-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide

C35H44ClN3O7S — CID 139424228

IUPAC4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanyl-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide
SMILESCN(CC(O)C(O)C(O)C(O)CO)C(=O)CCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C35H44ClN3O7S/c1-39(20-29(41)33(44)34(45)30(42)21-40)32(43)7-4-16-47-24-10-11-28(36)22(17-24)18-38-35(13-14-35)27-19-37-15-12-25(27)26-5-2-3-6-31(26)46-23-8-9-23/h2-3,5-6,10-12,15,17,19,23,29-30,33-34,38,40-42,44-45H,4,7-9,13-14,16,18,20-21H2,1H3
InChIKeyGFZBXKRXGFTFLH-UHFFFAOYSA-N
MW686.27 g/mol
LogP3.49
Rot. Bonds18

About 4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanyl-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide

4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanyl-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide (PubChem CID 139424228) has the molecular formula C35H44ClN3O7S and a molecular weight of 686.27 g/mol. Its IUPAC name is 4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanyl-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide.

Molecular Properties

Compound Name4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanyl-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide
PubChem CID139424228
Molecular FormulaC35H44ClN3O7S
Molecular Weight686.27 g/mol
Exact Mass685.26
IUPAC Name4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanyl-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide
SMILESCN(CC(O)C(O)C(O)C(O)CO)C(=O)CCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
InChIInChI=1S/C35H44ClN3O7S/c1-39(20-29(41)33(44)34(45)30(42)21-40)32(43)7-4-16-47-24-10-11-28(36)22(17-24)18-38-35(13-14-35)27-19-37-15-12-25(27)26-5-2-3-6-31(26)46-23-8-9-23/h2-3,5-6,10-12,15,17,19,23,29-30,33-34,38,40-42,44-45H,4,7-9,13-14,16,18,20-21H2,1H3
InChIKeyGFZBXKRXGFTFLH-UHFFFAOYSA-N
XLogP3.49
TPSA155.61 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.27
LogP ≤ 53.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanyl-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide?
The IUPAC name of 4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanyl-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide (CID 139424228) is 4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanyl-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide.
What is the SMILES notation for 4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanyl-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide?
The canonical SMILES for 4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanyl-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide is CN(CC(O)C(O)C(O)C(O)CO)C(=O)CCCSc1ccc(Cl)c(CNC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.
What is the InChIKey of 4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanyl-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide?
The InChIKey is GFZBXKRXGFTFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClN3O7S/c1-39(20-29(41)33(44)34(45)30(42)21-40)32(43)7-4-16-47-24-10-11-28(36)22(17-24)18-38-35(13-14-35)27-19-37-15-12-25(27)26-5-2-3-6-31(26)46-23-8-9-23/h2-3,5-6,10-12,15,17,19,23,29-30,33-34,38,40-42,44-45H,4,7-9,13-14,16,18,20-21H2,1H3.
What are the key properties of 4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanyl-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide?
4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanyl-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide has a molecular weight of 686.27 g/mol, XLogP of 3.49, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]phenyl]sulfanyl-N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide is sourced from PubChem (CID 139424228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).