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

C37H42FN5O2 — CID 177196671

IUPACN-[(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
SMILESC[C@@H](NC(=O)c1cncc(N2CCN(C(=O)C3(C)CC3)CC2)c1)c1ccc(C(=C2CC3(C2)CN(C)C3)c2ccc(F)cc2)cc1
InChIInChI=1S/C37H42FN5O2/c1-25(40-34(44)29-18-32(22-39-21-29)42-14-16-43(17-15-42)35(45)36(2)12-13-36)26-4-6-27(7-5-26)33(28-8-10-31(38)11-9-28)30-19-37(20-30)23-41(3)24-37/h4-11,18,21-22,25H,12-17,19-20,23-24H2,1-3H3,(H,40,44)/t25-/m1/s1
InChIKeyWWABXTYKCYHERY-RUZDIDTESA-N
MW607.77 g/mol
LogP5.69
Rot. Bonds7

About 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

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 (PubChem CID 177196671) has the molecular formula C37H42FN5O2 and a molecular weight of 607.77 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-[4-(1-methylcyclopropanecarbonyl)piperazin-1-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-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide
PubChem CID177196671
Molecular FormulaC37H42FN5O2
Molecular Weight607.77 g/mol
Exact Mass607.33
IUPAC NameN-[(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
SMILESC[C@@H](NC(=O)c1cncc(N2CCN(C(=O)C3(C)CC3)CC2)c1)c1ccc(C(=C2CC3(C2)CN(C)C3)c2ccc(F)cc2)cc1
InChIInChI=1S/C37H42FN5O2/c1-25(40-34(44)29-18-32(22-39-21-29)42-14-16-43(17-15-42)35(45)36(2)12-13-36)26-4-6-27(7-5-26)33(28-8-10-31(38)11-9-28)30-19-37(20-30)23-41(3)24-37/h4-11,18,21-22,25H,12-17,19-20,23-24H2,1-3H3,(H,40,44)/t25-/m1/s1
InChIKeyWWABXTYKCYHERY-RUZDIDTESA-N
XLogP5.69
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.77
LogP ≤ 55.69
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-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

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]-5-(7-oxa-2-azaspiro[4.5]decan-2-yl)pyridine-3-carboxamide
CID 177196442
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-[(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-[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
N-[(1R)-1-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-ylidene)-(4-methylphenyl)methyl]phenyl]ethyl]-5-(oxetan-3-ylmethoxy)pyridine-3-carboxamide
CID 177196458
N-(1-phenylethyl)-5-pyrrolidin-1-ylpyridine-3-carboxamide
CID 109225708
tert-butyl 4-[3-[[(1R)-1-[4-[(4-fluorophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]phenyl]ethyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 177196916
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
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
N-[(1R)-1-[4-[(4-fluorophenyl)-(1-methylpiperidin-4-ylidene)methyl]phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide
CID 177196387
5-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 2449849

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-[4-(1-methylcyclopropanecarbonyl)piperazin-1-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-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide (CID 177196671) is 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.
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-[4-(1-methylcyclopropanecarbonyl)piperazin-1-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-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide is C[C@@H](NC(=O)c1cncc(N2CCN(C(=O)C3(C)CC3)CC2)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-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is WWABXTYKCYHERY-RUZDIDTESA-N. The full InChI is InChI=1S/C37H42FN5O2/c1-25(40-34(44)29-18-32(22-39-21-29)42-14-16-43(17-15-42)35(45)36(2)12-13-36)26-4-6-27(7-5-26)33(28-8-10-31(38)11-9-28)30-19-37(20-30)23-41(3)24-37/h4-11,18,21-22,25H,12-17,19-20,23-24H2,1-3H3,(H,40,44)/t25-/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-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide?
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 has a molecular weight of 607.77 g/mol, XLogP of 5.69, 7 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-[4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 177196671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).