N-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-5-(7-oxa-2-azaspiro[4.5]decan-2-yl)pyridine-3-carboxamide

C36H41FN4O2 — CID 177196442

IUPACN-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-5-(7-oxa-2-azaspiro[4.5]decan-2-yl)pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cncc(N2CCC3(CCCOC3)C2)c1)c1ccc(C(=C2CC3(C2)CN(C)C3)c2ccc(F)cc2)cc1
InChIInChI=1S/C36H41FN4O2/c1-25(39-34(42)29-16-32(20-38-19-29)41-14-13-35(23-41)12-3-15-43-24-35)26-4-6-27(7-5-26)33(28-8-10-31(37)11-9-28)30-17-36(18-30)21-40(2)22-36/h4-11,16,19-20,25H,3,12-15,17-18,21-24H2,1-2H3,(H,39,42)/t25-,35?/m1/s1
InChIKeyFBJKLAMCUWXSCP-SUYFMZKJSA-N
MW580.75 g/mol
LogP6.25
Rot. Bonds6

About N-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-5-(7-oxa-2-azaspiro[4.5]decan-2-yl)pyridine-3-carboxamide

N-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-5-(7-oxa-2-azaspiro[4.5]decan-2-yl)pyridine-3-carboxamide (PubChem CID 177196442) has the molecular formula C36H41FN4O2 and a molecular weight of 580.75 g/mol. Its IUPAC name is N-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-5-(7-oxa-2-azaspiro[4.5]decan-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-5-(7-oxa-2-azaspiro[4.5]decan-2-yl)pyridine-3-carboxamide
PubChem CID177196442
Molecular FormulaC36H41FN4O2
Molecular Weight580.75 g/mol
Exact Mass580.32
IUPAC NameN-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-5-(7-oxa-2-azaspiro[4.5]decan-2-yl)pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cncc(N2CCC3(CCCOC3)C2)c1)c1ccc(C(=C2CC3(C2)CN(C)C3)c2ccc(F)cc2)cc1
InChIInChI=1S/C36H41FN4O2/c1-25(39-34(42)29-16-32(20-38-19-29)41-14-13-35(23-41)12-3-15-43-24-35)26-4-6-27(7-5-26)33(28-8-10-31(37)11-9-28)30-17-36(18-30)21-40(2)22-36/h4-11,16,19-20,25H,3,12-15,17-18,21-24H2,1-2H3,(H,39,42)/t25-,35?/m1/s1
InChIKeyFBJKLAMCUWXSCP-SUYFMZKJSA-N
XLogP6.25
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-5-(7-oxa-2-azaspiro[4.5]decan-2-yl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-5-(7-oxa-2-azaspiro[4.5]decan-2-yl)pyridine-3-carboxamide?
The IUPAC name of N-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-5-(7-oxa-2-azaspiro[4.5]decan-2-yl)pyridine-3-carboxamide (CID 177196442) is N-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-5-(7-oxa-2-azaspiro[4.5]decan-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-5-(7-oxa-2-azaspiro[4.5]decan-2-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-5-(7-oxa-2-azaspiro[4.5]decan-2-yl)pyridine-3-carboxamide is C[C@@H](NC(=O)c1cncc(N2CCC3(CCCOC3)C2)c1)c1ccc(C(=C2CC3(C2)CN(C)C3)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-5-(7-oxa-2-azaspiro[4.5]decan-2-yl)pyridine-3-carboxamide?
The InChIKey is FBJKLAMCUWXSCP-SUYFMZKJSA-N. The full InChI is InChI=1S/C36H41FN4O2/c1-25(39-34(42)29-16-32(20-38-19-29)41-14-13-35(23-41)12-3-15-43-24-35)26-4-6-27(7-5-26)33(28-8-10-31(37)11-9-28)30-17-36(18-30)21-40(2)22-36/h4-11,16,19-20,25H,3,12-15,17-18,21-24H2,1-2H3,(H,39,42)/t25-,35?/m1/s1.
What are the key properties of N-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-5-(7-oxa-2-azaspiro[4.5]decan-2-yl)pyridine-3-carboxamide?
N-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-5-(7-oxa-2-azaspiro[4.5]decan-2-yl)pyridine-3-carboxamide has a molecular weight of 580.75 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-5-(7-oxa-2-azaspiro[4.5]decan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 177196442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).