N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-yl]pyridine-3-carboxamide

C38H41F3N4O2 — CID 177196799

IUPACN-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-yl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cncc(C2CCN(C(=O)C3CCC(F)(F)C3)CC2)c1)c1ccc(C(=C2CC3(CNC3)C2)c2ccc(F)cc2)cc1
InChIInChI=1S/C38H41F3N4O2/c1-24(25-2-4-27(5-3-25)34(28-6-8-33(39)9-7-28)32-17-37(18-32)22-43-23-37)44-35(46)31-16-30(20-42-21-31)26-11-14-45(15-12-26)36(47)29-10-13-38(40,41)19-29/h2-9,16,20-21,24,26,29,43H,10-15,17-19,22-23H2,1H3,(H,44,46)/t24-,29?/m1/s1
InChIKeyPXIFEHULDXCFIJ-OEXUWWALSA-N
MW642.77 g/mol
LogP7.04
Rot. Bonds7

About N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-yl]pyridine-3-carboxamide

N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 177196799) has the molecular formula C38H41F3N4O2 and a molecular weight of 642.77 g/mol. Its IUPAC name is N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-yl]pyridine-3-carboxamide
PubChem CID177196799
Molecular FormulaC38H41F3N4O2
Molecular Weight642.77 g/mol
Exact Mass642.32
IUPAC NameN-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-yl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1cncc(C2CCN(C(=O)C3CCC(F)(F)C3)CC2)c1)c1ccc(C(=C2CC3(CNC3)C2)c2ccc(F)cc2)cc1
InChIInChI=1S/C38H41F3N4O2/c1-24(25-2-4-27(5-3-25)34(28-6-8-33(39)9-7-28)32-17-37(18-32)22-43-23-37)44-35(46)31-16-30(20-42-21-31)26-11-14-45(15-12-26)36(47)29-10-13-38(40,41)19-29/h2-9,16,20-21,24,26,29,43H,10-15,17-19,22-23H2,1H3,(H,44,46)/t24-,29?/m1/s1
InChIKeyPXIFEHULDXCFIJ-OEXUWWALSA-N
XLogP7.04
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[4-(cyclobutanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide
CID 177196944
N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-spiro[3.3]heptan-2-yloxypyridine-3-carboxamide
CID 177196803
N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidine-4-carboxamide
CID 177196375
N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-cyclopropyl-1-[(1-hydroxycyclopropyl)methyl]-6-oxopyridine-3-carboxamide
CID 177196884
N-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-5-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide
CID 177196671
tert-butyl 4-[5-[[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
CID 177196945
N-[(1R)-1-[4-[(4-fluorophenyl)-(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)methyl]phenyl]ethyl]-6-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrazine-2-carboxamide
CID 177196594
N-[(1R)-1-[4-[(4-fluorophenyl)-(1-methylpiperidin-4-ylidene)methyl]phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide
CID 177196387
N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidine-4-carboxamide
CID 177196578
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
tert-butyl 6-[(4-fluorophenyl)-[4-[(1R)-1-[(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]ethyl]phenyl]methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 177196965
5-ethoxy-N-[(1R)-1-[4-[(4-fluorophenyl)-piperidin-4-ylidenemethyl]phenyl]ethyl]pyridine-3-carboxamide
CID 177196991

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-yl]pyridine-3-carboxamide (CID 177196799) is N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-yl]pyridine-3-carboxamide is C[C@@H](NC(=O)c1cncc(C2CCN(C(=O)C3CCC(F)(F)C3)CC2)c1)c1ccc(C(=C2CC3(CNC3)C2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is PXIFEHULDXCFIJ-OEXUWWALSA-N. The full InChI is InChI=1S/C38H41F3N4O2/c1-24(25-2-4-27(5-3-25)34(28-6-8-33(39)9-7-28)32-17-37(18-32)22-43-23-37)44-35(46)31-16-30(20-42-21-31)26-11-14-45(15-12-26)36(47)29-10-13-38(40,41)19-29/h2-9,16,20-21,24,26,29,43H,10-15,17-19,22-23H2,1H3,(H,44,46)/t24-,29?/m1/s1.
What are the key properties of N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-yl]pyridine-3-carboxamide?
N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 642.77 g/mol, XLogP of 7.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 177196799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).