2-[1-amino-6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide

C24H25ClFN5O3 — CID 58907983

IUPAC2-[1-amino-6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCN(C)C(=O)C(=O)c1cn(N)c2nc(Cl)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C24H25ClFN5O3/c1-29(2)24(34)20(32)19-13-31(27)22-17(19)12-18(21(25)28-22)23(33)30-9-7-15(8-10-30)11-14-3-5-16(26)6-4-14/h3-6,12-13,15H,7-11,27H2,1-2H3
InChIKeyNDTSWKDGOCJARQ-UHFFFAOYSA-N
MW485.95 g/mol
LogP2.91
Rot. Bonds5

About 2-[1-amino-6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide

2-[1-amino-6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 58907983) has the molecular formula C24H25ClFN5O3 and a molecular weight of 485.95 g/mol. Its IUPAC name is 2-[1-amino-6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-amino-6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID58907983
Molecular FormulaC24H25ClFN5O3
Molecular Weight485.95 g/mol
Exact Mass485.16
IUPAC Name2-[1-amino-6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCN(C)C(=O)C(=O)c1cn(N)c2nc(Cl)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12
InChIInChI=1S/C24H25ClFN5O3/c1-29(2)24(34)20(32)19-13-31(27)22-17(19)12-18(21(25)28-22)23(33)30-9-7-15(8-10-30)11-14-3-5-16(26)6-4-14/h3-6,12-13,15H,7-11,27H2,1-2H3
InChIKeyNDTSWKDGOCJARQ-UHFFFAOYSA-N
XLogP2.91
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[1-amino-6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 58907983) is 2-[1-amino-6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[1-amino-6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[1-amino-6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide is CN(C)C(=O)C(=O)c1cn(N)c2nc(Cl)c(C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc12.
What is the InChIKey of 2-[1-amino-6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is NDTSWKDGOCJARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O3/c1-29(2)24(34)20(32)19-13-31(27)22-17(19)12-18(21(25)28-22)23(33)30-9-7-15(8-10-30)11-14-3-5-16(26)6-4-14/h3-6,12-13,15H,7-11,27H2,1-2H3.
What are the key properties of 2-[1-amino-6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide?
2-[1-amino-6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 485.95 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-6-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 58907983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).