N-[(3-fluorophenyl)methyl]-1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperidine-4-carboxamide

C23H27FN4O — CID 53145554

IUPACN-[(3-fluorophenyl)methyl]-1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperidine-4-carboxamide
SMILESCn1cc(CCN2CCC(C(=O)NCc3cccc(F)c3)CC2)c2cccnc21
InChIInChI=1S/C23H27FN4O/c1-27-16-19(21-6-3-10-25-22(21)27)9-13-28-11-7-18(8-12-28)23(29)26-15-17-4-2-5-20(24)14-17/h2-6,10,14,16,18H,7-9,11-13,15H2,1H3,(H,26,29)
InChIKeyUECVFXIRRVNYDK-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.28
Rot. Bonds6

About N-[(3-fluorophenyl)methyl]-1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperidine-4-carboxamide

N-[(3-fluorophenyl)methyl]-1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperidine-4-carboxamide (PubChem CID 53145554) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperidine-4-carboxamide
PubChem CID53145554
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC NameN-[(3-fluorophenyl)methyl]-1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperidine-4-carboxamide
SMILESCn1cc(CCN2CCC(C(=O)NCc3cccc(F)c3)CC2)c2cccnc21
InChIInChI=1S/C23H27FN4O/c1-27-16-19(21-6-3-10-25-22(21)27)9-13-28-11-7-18(8-12-28)23(29)26-15-17-4-2-5-20(24)14-17/h2-6,10,14,16,18H,7-9,11-13,15H2,1H3,(H,26,29)
InChIKeyUECVFXIRRVNYDK-UHFFFAOYSA-N
XLogP3.28
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperidine-4-carboxamide
CID 53145612
[1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 53145585
N-[(3-fluorophenyl)methyl]-1-([1,3]oxazolo[4,5-b]pyridin-2-yl)piperidine-4-carboxamide
CID 134793193
2-(3-fluorophenyl)-N-[2-(1-propylpyrrolo[2,3-b]pyridin-3-yl)ethyl]acetamide
CID 53145109
N-[(3-fluorophenyl)methyl]-1-(1-naphthalen-1-ylethyl)piperidine-4-carboxamide
CID 76853653
3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-1-methylpyrrolo[2,3-b]pyridine
CID 53145459
(2-chlorophenyl)-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazin-1-yl]methanone
CID 53145412
1-[(3-fluorophenyl)methyl]-N-pyrimidin-2-ylpiperidine-4-carboxamide
CID 75479400
N-benzyl-1-[2-(3-fluorophenyl)acetyl]piperidine-4-carboxamide
CID 113003928
2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-N-(3-piperidin-1-ylpropyl)acetamide
CID 53144407
1-(2-hydroxyethyl)-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 71035260
2-benzyl-4-methyl-N-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperazine-1-carboxamide
CID 166364292

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperidine-4-carboxamide (CID 53145554) is N-[(3-fluorophenyl)methyl]-1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperidine-4-carboxamide is Cn1cc(CCN2CCC(C(=O)NCc3cccc(F)c3)CC2)c2cccnc21.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is UECVFXIRRVNYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-27-16-19(21-6-3-10-25-22(21)27)9-13-28-11-7-18(8-12-28)23(29)26-15-17-4-2-5-20(24)14-17/h2-6,10,14,16,18H,7-9,11-13,15H2,1H3,(H,26,29).
What are the key properties of N-[(3-fluorophenyl)methyl]-1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperidine-4-carboxamide?
N-[(3-fluorophenyl)methyl]-1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 394.49 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-1-[2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 53145554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).