2-[[4-[4-(cyclobutylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenepyridine-4-carboxamide

C26H31FN6O3 — CID 89091561

IUPAC2-[[4-[4-(cyclobutylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenepyridine-4-carboxamide
SMILESCC(C)=NC(=O)c1ccnc(CN2CCN(C(=O)c3ccc(NC(=O)NC4CCC4)c(F)c3)CC2)c1
InChIInChI=1S/C26H31FN6O3/c1-17(2)29-24(34)18-8-9-28-21(14-18)16-32-10-12-33(13-11-32)25(35)19-6-7-23(22(27)15-19)31-26(36)30-20-4-3-5-20/h6-9,14-15,20H,3-5,10-13,16H2,1-2H3,(H2,30,31,36)
InChIKeyOCDGAAUSEXHEHN-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.47
Rot. Bonds6

About 2-[[4-[4-(cyclobutylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenepyridine-4-carboxamide

2-[[4-[4-(cyclobutylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenepyridine-4-carboxamide (PubChem CID 89091561) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[[4-[4-(cyclobutylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenepyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[4-[4-(cyclobutylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenepyridine-4-carboxamide
PubChem CID89091561
Molecular FormulaC26H31FN6O3
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC Name2-[[4-[4-(cyclobutylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenepyridine-4-carboxamide
SMILESCC(C)=NC(=O)c1ccnc(CN2CCN(C(=O)c3ccc(NC(=O)NC4CCC4)c(F)c3)CC2)c1
InChIInChI=1S/C26H31FN6O3/c1-17(2)29-24(34)18-8-9-28-21(14-18)16-32-10-12-33(13-11-32)25(35)19-6-7-23(22(27)15-19)31-26(36)30-20-4-3-5-20/h6-9,14-15,20H,3-5,10-13,16H2,1-2H3,(H2,30,31,36)
InChIKeyOCDGAAUSEXHEHN-UHFFFAOYSA-N
XLogP3.47
TPSA107.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[3-fluoro-4-(1,3-thiazol-2-ylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenebenzamide
CID 89142612
1-cyclobutyl-3-[2-fluoro-4-(piperazine-1-carbonyl)phenyl]urea
CID 66661134
1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(thian-4-yl)urea
CID 87253463
1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(1-oxothian-4-yl)urea
CID 44512396
1-(1,1-dioxothian-4-yl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea
CID 44511447
N-[1-(2-fluoropyridine-4-carbonyl)piperidin-4-yl]acetamide
CID 113228864
1-(2,4-difluorophenyl)-3-[(3R)-1-(pyridin-2-ylmethyl)azepan-3-yl]urea
CID 96578894
2-[[4-[4-(cyclopropylmethylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 70909383
1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-2-ylurea
CID 44512329
1-(2-ethoxy-4-fluorophenyl)-3-[1-(furan-3-carbonyl)piperidin-4-yl]urea
CID 55793659
1-cycloheptyl-3-(2-fluoro-4-methylphenyl)urea
CID 47132817
1-cyclohexyl-3-(2-fluoro-4-methylphenyl)urea
CID 47103760

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(cyclobutylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenepyridine-4-carboxamide?
The IUPAC name of 2-[[4-[4-(cyclobutylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenepyridine-4-carboxamide (CID 89091561) is 2-[[4-[4-(cyclobutylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenepyridine-4-carboxamide.
What is the SMILES notation for 2-[[4-[4-(cyclobutylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenepyridine-4-carboxamide?
The canonical SMILES for 2-[[4-[4-(cyclobutylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenepyridine-4-carboxamide is CC(C)=NC(=O)c1ccnc(CN2CCN(C(=O)c3ccc(NC(=O)NC4CCC4)c(F)c3)CC2)c1.
What is the InChIKey of 2-[[4-[4-(cyclobutylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenepyridine-4-carboxamide?
The InChIKey is OCDGAAUSEXHEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-17(2)29-24(34)18-8-9-28-21(14-18)16-32-10-12-33(13-11-32)25(35)19-6-7-23(22(27)15-19)31-26(36)30-20-4-3-5-20/h6-9,14-15,20H,3-5,10-13,16H2,1-2H3,(H2,30,31,36).
What are the key properties of 2-[[4-[4-(cyclobutylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenepyridine-4-carboxamide?
2-[[4-[4-(cyclobutylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenepyridine-4-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(cyclobutylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenepyridine-4-carboxamide is sourced from PubChem (CID 89091561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).