6-chloro-N-[(3S)-1-[4-(4-tricyclo[5.3.1.03,9]undecanylcarbamoyl)phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide

C28H33ClN4O2 — CID 89299391

IUPAC6-chloro-N-[(3S)-1-[4-(4-tricyclo[5.3.1.03,9]undecanylcarbamoyl)phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide
SMILESO=C(NC1CCC2CC3CC(C2)C1C3)c1ccc(N2CC[C@H](NC(=O)c3ccc(Cl)nc3)C2)cc1
InChIInChI=1S/C28H33ClN4O2/c29-26-8-4-20(15-30-26)28(35)31-22-9-10-33(16-22)23-5-2-19(3-6-23)27(34)32-25-7-1-17-11-18-13-21(12-17)24(25)14-18/h2-6,8,15,17-18,21-22,24-25H,1,7,9-14,16H2,(H,31,35)(H,32,34)/t17?,18?,21?,22-,24?,25?/m0/s1
InChIKeyJXSCIQGXRBDELF-AEWQGMTHSA-N
MW493.05 g/mol
LogP4.69
Rot. Bonds5

About 6-chloro-N-[(3S)-1-[4-(4-tricyclo[5.3.1.03,9]undecanylcarbamoyl)phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide

6-chloro-N-[(3S)-1-[4-(4-tricyclo[5.3.1.03,9]undecanylcarbamoyl)phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide (PubChem CID 89299391) has the molecular formula C28H33ClN4O2 and a molecular weight of 493.05 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-1-[4-(4-tricyclo[5.3.1.03,9]undecanylcarbamoyl)phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3S)-1-[4-(4-tricyclo[5.3.1.03,9]undecanylcarbamoyl)phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide
PubChem CID89299391
Molecular FormulaC28H33ClN4O2
Molecular Weight493.05 g/mol
Exact Mass492.23
IUPAC Name6-chloro-N-[(3S)-1-[4-(4-tricyclo[5.3.1.03,9]undecanylcarbamoyl)phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide
SMILESO=C(NC1CCC2CC3CC(C2)C1C3)c1ccc(N2CC[C@H](NC(=O)c3ccc(Cl)nc3)C2)cc1
InChIInChI=1S/C28H33ClN4O2/c29-26-8-4-20(15-30-26)28(35)31-22-9-10-33(16-22)23-5-2-19(3-6-23)27(34)32-25-7-1-17-11-18-13-21(12-17)24(25)14-18/h2-6,8,15,17-18,21-22,24-25H,1,7,9-14,16H2,(H,31,35)(H,32,34)/t17?,18?,21?,22-,24?,25?/m0/s1
InChIKeyJXSCIQGXRBDELF-AEWQGMTHSA-N
XLogP4.69
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.05
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(1-methylpyrrolidin-3-yl)pyridine-3-carboxamide
CID 47375161
4-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide
CID 71163738
4-[3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid
CID 66622606
N-(2-adamantyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide
CID 59143693
N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]benzamide
CID 166217661
N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 138999464
N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-4-(triazol-1-yl)benzamide
CID 155945136
6-chloro-N-[1-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperidin-4-yl]pyridine-3-carboxamide
CID 134791512
1-[4-(2-adamantylcarbamoyl)phenyl]piperidine-4-carboxylic acid
CID 23655014
4-[[methyl(methylcarbamoyl)amino]methyl]-N-(4-tricyclo[5.3.1.03,9]undecanyl)benzamide
CID 71194687
6-chloro-N-[1-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperidin-3-yl]pyridine-3-carboxamide
CID 134795266
tert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate
CID 166200909

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S)-1-[4-(4-tricyclo[5.3.1.03,9]undecanylcarbamoyl)phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(3S)-1-[4-(4-tricyclo[5.3.1.03,9]undecanylcarbamoyl)phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide (CID 89299391) is 6-chloro-N-[(3S)-1-[4-(4-tricyclo[5.3.1.03,9]undecanylcarbamoyl)phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(3S)-1-[4-(4-tricyclo[5.3.1.03,9]undecanylcarbamoyl)phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(3S)-1-[4-(4-tricyclo[5.3.1.03,9]undecanylcarbamoyl)phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide is O=C(NC1CCC2CC3CC(C2)C1C3)c1ccc(N2CC[C@H](NC(=O)c3ccc(Cl)nc3)C2)cc1.
What is the InChIKey of 6-chloro-N-[(3S)-1-[4-(4-tricyclo[5.3.1.03,9]undecanylcarbamoyl)phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
The InChIKey is JXSCIQGXRBDELF-AEWQGMTHSA-N. The full InChI is InChI=1S/C28H33ClN4O2/c29-26-8-4-20(15-30-26)28(35)31-22-9-10-33(16-22)23-5-2-19(3-6-23)27(34)32-25-7-1-17-11-18-13-21(12-17)24(25)14-18/h2-6,8,15,17-18,21-22,24-25H,1,7,9-14,16H2,(H,31,35)(H,32,34)/t17?,18?,21?,22-,24?,25?/m0/s1.
What are the key properties of 6-chloro-N-[(3S)-1-[4-(4-tricyclo[5.3.1.03,9]undecanylcarbamoyl)phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide?
6-chloro-N-[(3S)-1-[4-(4-tricyclo[5.3.1.03,9]undecanylcarbamoyl)phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide has a molecular weight of 493.05 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3S)-1-[4-(4-tricyclo[5.3.1.03,9]undecanylcarbamoyl)phenyl]pyrrolidin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 89299391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).