4-[[(3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide;4-[[(3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide

C64H71ClN8O4 — CID 159902440

IUPAC4-[[(3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide;4-[[(3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide
SMILESCc1cc(C(Cc2ccccc2)N(C)C(=O)c2ccc(CC3CC[C@H]([C@H](O)c4ccc(Cl)nc4)C3)cc2)n[nH]1.Cc1cc(C(Cc2ccccc2)N(C)C(=O)c2ccc(CC3CC[C@H]([C@H](O)c4cccnc4)C3)cc2)n[nH]1
InChIInChI=1S/C32H35ClN4O2.C32H36N4O2/c1-21-16-28(36-35-21)29(19-22-6-4-3-5-7-22)37(2)32(39)25-11-8-23(9-12-25)17-24-10-13-26(18-24)31(38)27-14-15-30(33)34-20-27;1-22-17-29(35-34-22)30(20-23-7-4-3-5-8-23)36(2)32(38)26-13-10-24(11-14-26)18-25-12-15-27(19-25)31(37)28-9-6-16-33-21-28/h3-9,11-12,14-16,20,24,26,29,31,38H,10,13,17-19H2,1-2H3,(H,35,36);3-11,13-14,16-17,21,25,27,30-31,37H,12,15,18-20H2,1-2H3,(H,34,35)/t24?,26-,29?,31-;25?,27-,30?,31-/m00/s1
InChIKeyNWDGPAIAZQTAOZ-LXALMQIJSA-N
MW1051.78 g/mol
LogP12.38
Rot. Bonds18

About 4-[[(3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide;4-[[(3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide

4-[[(3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide;4-[[(3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide (PubChem CID 159902440) has the molecular formula C64H71ClN8O4 and a molecular weight of 1051.78 g/mol. Its IUPAC name is 4-[[(3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide;4-[[(3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide.

Molecular Properties

Compound Name4-[[(3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide;4-[[(3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide
PubChem CID159902440
Molecular FormulaC64H71ClN8O4
Molecular Weight1051.78 g/mol
Exact Mass1050.53
IUPAC Name4-[[(3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide;4-[[(3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide
SMILESCc1cc(C(Cc2ccccc2)N(C)C(=O)c2ccc(CC3CC[C@H]([C@H](O)c4ccc(Cl)nc4)C3)cc2)n[nH]1.Cc1cc(C(Cc2ccccc2)N(C)C(=O)c2ccc(CC3CC[C@H]([C@H](O)c4cccnc4)C3)cc2)n[nH]1
InChIInChI=1S/C32H35ClN4O2.C32H36N4O2/c1-21-16-28(36-35-21)29(19-22-6-4-3-5-7-22)37(2)32(39)25-11-8-23(9-12-25)17-24-10-13-26(18-24)31(38)27-14-15-30(33)34-20-27;1-22-17-29(35-34-22)30(20-23-7-4-3-5-8-23)36(2)32(38)26-13-10-24(11-14-26)18-25-12-15-27(19-25)31(37)28-9-6-16-33-21-28/h3-9,11-12,14-16,20,24,26,29,31,38H,10,13,17-19H2,1-2H3,(H,35,36);3-11,13-14,16-17,21,25,27,30-31,37H,12,15,18-20H2,1-2H3,(H,34,35)/t24?,26-,29?,31-;25?,27-,30?,31-/m00/s1
InChIKeyNWDGPAIAZQTAOZ-LXALMQIJSA-N
XLogP12.38
TPSA164.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.78
LogP ≤ 512.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[[(3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide;4-[[(3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide with MolForge

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Related Compounds

4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-[(2-fluoro-3-pyridinyl)methyl]-N-methylbenzamide
CID 146810050
4-[[(3S)-3-[(S)-hydroxy-(6-isocyano-3-pyridinyl)methyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 160853639
4-[[(1R,3S)-3-[(S)-(5-fluoro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
CID 158107420
(S)-[(1S)-3-[(4-iodophenyl)methyl]cyclopentyl]-pyridin-3-ylmethanol
CID 158186388
4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-methyl-N-[(1R)-2-methyl-1-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)propyl]benzamide
CID 158713396
ethane;[3-[[4-(methanidylamino)phenyl]methyl]cyclopentyl]-pyridin-3-ylmethanol;yttrium
CID 58125203
4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide
CID 118003415
CID 158559805
CID 158559805
4-[[(2S,5R)-5-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-yl]methyl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide
CID 118003444
4-[2-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]-N-methyl-N-(1-pyrazin-2-ylethyl)benzamide
CID 123180607
(2S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(3-methylpyrazol-1-yl)propanamide
CID 158555061
(6S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide;methane
CID 159663576

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide;4-[[(3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide?
The IUPAC name of 4-[[(3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide;4-[[(3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide (CID 159902440) is 4-[[(3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide;4-[[(3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide.
What is the SMILES notation for 4-[[(3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide;4-[[(3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide?
The canonical SMILES for 4-[[(3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide;4-[[(3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide is Cc1cc(C(Cc2ccccc2)N(C)C(=O)c2ccc(CC3CC[C@H]([C@H](O)c4ccc(Cl)nc4)C3)cc2)n[nH]1.Cc1cc(C(Cc2ccccc2)N(C)C(=O)c2ccc(CC3CC[C@H]([C@H](O)c4cccnc4)C3)cc2)n[nH]1.
What is the InChIKey of 4-[[(3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide;4-[[(3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide?
The InChIKey is NWDGPAIAZQTAOZ-LXALMQIJSA-N. The full InChI is InChI=1S/C32H35ClN4O2.C32H36N4O2/c1-21-16-28(36-35-21)29(19-22-6-4-3-5-7-22)37(2)32(39)25-11-8-23(9-12-25)17-24-10-13-26(18-24)31(38)27-14-15-30(33)34-20-27;1-22-17-29(35-34-22)30(20-23-7-4-3-5-8-23)36(2)32(38)26-13-10-24(11-14-26)18-25-12-15-27(19-25)31(37)28-9-6-16-33-21-28/h3-9,11-12,14-16,20,24,26,29,31,38H,10,13,17-19H2,1-2H3,(H,35,36);3-11,13-14,16-17,21,25,27,30-31,37H,12,15,18-20H2,1-2H3,(H,34,35)/t24?,26-,29?,31-;25?,27-,30?,31-/m00/s1.
What are the key properties of 4-[[(3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide;4-[[(3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide?
4-[[(3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide;4-[[(3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide has a molecular weight of 1051.78 g/mol, XLogP of 12.38, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide;4-[[(3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzamide is sourced from PubChem (CID 159902440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).