N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-2-yl)-2-pyridinyl]-3-(trifluoromethoxy)benzamide

C24H22F3N5O3 — CID 56835159

IUPACN-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-2-yl)-2-pyridinyl]-3-(trifluoromethoxy)benzamide
SMILESO=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H22F3N5O3/c25-24(26,27)35-16-3-1-2-15(10-16)21(33)32-19-11-14(4-7-29-19)18-12-17-20(31-18)23(13-30-22(17)34)5-8-28-9-6-23/h1-4,7,10-12,28,31H,5-6,8-9,13H2,(H,30,34)(H,29,32,33)
InChIKeyIYTUIXSZTJRKJK-UHFFFAOYSA-N
MW485.47 g/mol
LogP3.59
Rot. Bonds4

About N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-2-yl)-2-pyridinyl]-3-(trifluoromethoxy)benzamide

N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-2-yl)-2-pyridinyl]-3-(trifluoromethoxy)benzamide (PubChem CID 56835159) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-2-yl)-2-pyridinyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-2-yl)-2-pyridinyl]-3-(trifluoromethoxy)benzamide
PubChem CID56835159
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC NameN-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-2-yl)-2-pyridinyl]-3-(trifluoromethoxy)benzamide
SMILESO=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H22F3N5O3/c25-24(26,27)35-16-3-1-2-15(10-16)21(33)32-19-11-14(4-7-29-19)18-12-17-20(31-18)23(13-30-22(17)34)5-8-28-9-6-23/h1-4,7,10-12,28,31H,5-6,8-9,13H2,(H,30,34)(H,29,32,33)
InChIKeyIYTUIXSZTJRKJK-UHFFFAOYSA-N
XLogP3.59
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-2-yl)-2-pyridinyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-2-yl)-2-pyridinyl]-3-(trifluoromethoxy)benzamide (CID 56835159) is N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-2-yl)-2-pyridinyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-2-yl)-2-pyridinyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-2-yl)-2-pyridinyl]-3-(trifluoromethoxy)benzamide is O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-2-yl)-2-pyridinyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is IYTUIXSZTJRKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c25-24(26,27)35-16-3-1-2-15(10-16)21(33)32-19-11-14(4-7-29-19)18-12-17-20(31-18)23(13-30-22(17)34)5-8-28-9-6-23/h1-4,7,10-12,28,31H,5-6,8-9,13H2,(H,30,34)(H,29,32,33).
What are the key properties of N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-2-yl)-2-pyridinyl]-3-(trifluoromethoxy)benzamide?
N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-2-yl)-2-pyridinyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 485.47 g/mol, XLogP of 3.59, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-2-yl)-2-pyridinyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 56835159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).