(3aR,6aS)-N-(5-chloro-2-pyridinyl)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide

C46H42Cl2F2N6O2 — CID 163881708

IUPAC(3aR,6aS)-N-(5-chloro-2-pyridinyl)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cn1)C1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.O=C(Nc1ccc(Cl)cn1)C1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1
InChIInChI=1S/2C23H21ClFN3O/c2*24-17-1-4-22(27-12-17)28-23(29)16-9-13-7-15(8-14(13)10-16)19-5-6-26-21-3-2-18(25)11-20(19)21/h2*1-6,11-16H,7-10H2,(H,27,28,29)/t2*13-,14+,15?,16?
InChIKeyPTUDEAAGMNZDOG-DZKRNSLZSA-N
MW819.78 g/mol
LogP11.16
Rot. Bonds6

About (3aR,6aS)-N-(5-chloro-2-pyridinyl)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide

(3aR,6aS)-N-(5-chloro-2-pyridinyl)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide (PubChem CID 163881708) has the molecular formula C46H42Cl2F2N6O2 and a molecular weight of 819.78 g/mol. Its IUPAC name is (3aR,6aS)-N-(5-chloro-2-pyridinyl)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-N-(5-chloro-2-pyridinyl)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide
PubChem CID163881708
Molecular FormulaC46H42Cl2F2N6O2
Molecular Weight819.78 g/mol
Exact Mass818.27
IUPAC Name(3aR,6aS)-N-(5-chloro-2-pyridinyl)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cn1)C1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.O=C(Nc1ccc(Cl)cn1)C1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1
InChIInChI=1S/2C23H21ClFN3O/c2*24-17-1-4-22(27-12-17)28-23(29)16-9-13-7-15(8-14(13)10-16)19-5-6-26-21-3-2-18(25)11-20(19)21/h2*1-6,11-16H,7-10H2,(H,27,28,29)/t2*13-,14+,15?,16?
InChIKeyPTUDEAAGMNZDOG-DZKRNSLZSA-N
XLogP11.16
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.78
LogP ≤ 511.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,6aS)-N-(5-chloro-2-pyridinyl)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide with MolForge

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Related Compounds

(2S)-N-(5-chloro-2-pyridinyl)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octane-2-carboxamide
CID 155019173
2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide
CID 155016347
2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)-2-methylpropanamide
CID 155087681
2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide
CID 147503377
2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 155016575
2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methyl-N-(5-prop-1-ynyl-2-pyridinyl)propanamide
CID 155087691
2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-chloro-3-pyridinyl)-2-methylpropanamide
CID 155016405
N-[(4-chlorophenyl)methyl]-4-(6-fluoroquinolin-4-yl)cyclohexane-1-carboxamide
CID 121318796
2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid
CID 155087987
N-[[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]methyl]-6-chloropyridine-3-carboxamide
CID 155087743
N-(4-chlorophenyl)-2-[1-fluoro-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 121328328
2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chlorophenyl)propanamide
CID 155016317

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-(5-chloro-2-pyridinyl)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide?
The IUPAC name of (3aR,6aS)-N-(5-chloro-2-pyridinyl)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide (CID 163881708) is (3aR,6aS)-N-(5-chloro-2-pyridinyl)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide.
What is the SMILES notation for (3aR,6aS)-N-(5-chloro-2-pyridinyl)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide?
The canonical SMILES for (3aR,6aS)-N-(5-chloro-2-pyridinyl)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide is O=C(Nc1ccc(Cl)cn1)C1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.O=C(Nc1ccc(Cl)cn1)C1C[C@@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-N-(5-chloro-2-pyridinyl)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide?
The InChIKey is PTUDEAAGMNZDOG-DZKRNSLZSA-N. The full InChI is InChI=1S/2C23H21ClFN3O/c2*24-17-1-4-22(27-12-17)28-23(29)16-9-13-7-15(8-14(13)10-16)19-5-6-26-21-3-2-18(25)11-20(19)21/h2*1-6,11-16H,7-10H2,(H,27,28,29)/t2*13-,14+,15?,16?.
What are the key properties of (3aR,6aS)-N-(5-chloro-2-pyridinyl)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide?
(3aR,6aS)-N-(5-chloro-2-pyridinyl)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide has a molecular weight of 819.78 g/mol, XLogP of 11.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-(5-chloro-2-pyridinyl)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide is sourced from PubChem (CID 163881708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).