5-chloro-N-[2-(dimethylamino)ethyl]-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide

C25H31ClFN5O3 — CID 10097608

IUPAC5-chloro-N-[2-(dimethylamino)ethyl]-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide
SMILESCN(C)CCNC(=O)c1cc(Cl)cnc1NCC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2
InChIInChI=1S/C25H31ClFN5O3/c1-31(2)10-9-28-25(34)22-11-16(26)14-29-24(22)30-15-23(33)32-18-5-6-19(32)13-21(12-18)35-20-7-3-17(27)4-8-20/h3-4,7-8,11,14,18-19,21H,5-6,9-10,12-13,15H2,1-2H3,(H,28,34)(H,29,30)/t18-,19+,21?
InChIKeyAWJMRYINTFVWBS-PMSBKCLSSA-N
MW504.01 g/mol
LogP3.18
Rot. Bonds9

About 5-chloro-N-[2-(dimethylamino)ethyl]-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide

5-chloro-N-[2-(dimethylamino)ethyl]-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide (PubChem CID 10097608) has the molecular formula C25H31ClFN5O3 and a molecular weight of 504.01 g/mol. Its IUPAC name is 5-chloro-N-[2-(dimethylamino)ethyl]-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(dimethylamino)ethyl]-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide
PubChem CID10097608
Molecular FormulaC25H31ClFN5O3
Molecular Weight504.01 g/mol
Exact Mass503.21
IUPAC Name5-chloro-N-[2-(dimethylamino)ethyl]-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide
SMILESCN(C)CCNC(=O)c1cc(Cl)cnc1NCC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2
InChIInChI=1S/C25H31ClFN5O3/c1-31(2)10-9-28-25(34)22-11-16(26)14-29-24(22)30-15-23(33)32-18-5-6-19(32)13-21(12-18)35-20-7-3-17(27)4-8-20/h3-4,7-8,11,14,18-19,21H,5-6,9-10,12-13,15H2,1-2H3,(H,28,34)(H,29,30)/t18-,19+,21?
InChIKeyAWJMRYINTFVWBS-PMSBKCLSSA-N
XLogP3.18
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.01
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-N-[2-(dimethylamino)ethyl]-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(dimethylamino)ethyl]-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[2-(dimethylamino)ethyl]-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide (CID 10097608) is 5-chloro-N-[2-(dimethylamino)ethyl]-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(dimethylamino)ethyl]-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(dimethylamino)ethyl]-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide is CN(C)CCNC(=O)c1cc(Cl)cnc1NCC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2.
What is the InChIKey of 5-chloro-N-[2-(dimethylamino)ethyl]-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide?
The InChIKey is AWJMRYINTFVWBS-PMSBKCLSSA-N. The full InChI is InChI=1S/C25H31ClFN5O3/c1-31(2)10-9-28-25(34)22-11-16(26)14-29-24(22)30-15-23(33)32-18-5-6-19(32)13-21(12-18)35-20-7-3-17(27)4-8-20/h3-4,7-8,11,14,18-19,21H,5-6,9-10,12-13,15H2,1-2H3,(H,28,34)(H,29,30)/t18-,19+,21?.
What are the key properties of 5-chloro-N-[2-(dimethylamino)ethyl]-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide?
5-chloro-N-[2-(dimethylamino)ethyl]-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide has a molecular weight of 504.01 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(dimethylamino)ethyl]-2-[[2-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 10097608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).