N-[4-[4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl]-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide

C37H37F3N6O7 — CID 90460805

IUPACN-[4-[4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl]-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide
SMILESC=CC(=O)Nc1cc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCCNC3)CN(Cc3c(OC)cc(OC)cc3OC)C4=O)ccn2)ccc1OC(F)(F)F
InChIInChI=1S/C37H37F3N6O7/c1-5-32(47)43-27-13-22(7-8-28(27)53-37(38,39)40)34(48)45-31-14-21(9-12-42-31)26-17-24-33(44-26)36(10-6-11-41-19-36)20-46(35(24)49)18-25-29(51-3)15-23(50-2)16-30(25)52-4/h5,7-9,12-17,41,44H,1,6,10-11,18-20H2,2-4H3,(H,43,47)(H,42,45,48)
InChIKeyXDCFXEQDVDCAEO-UHFFFAOYSA-N
MW734.73 g/mol
LogP5.66
Rot. Bonds11

About N-[4-[4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl]-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide

N-[4-[4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl]-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide (PubChem CID 90460805) has the molecular formula C37H37F3N6O7 and a molecular weight of 734.73 g/mol. Its IUPAC name is N-[4-[4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl]-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-[4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl]-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide
PubChem CID90460805
Molecular FormulaC37H37F3N6O7
Molecular Weight734.73 g/mol
Exact Mass734.27
IUPAC NameN-[4-[4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl]-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide
SMILESC=CC(=O)Nc1cc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCCNC3)CN(Cc3c(OC)cc(OC)cc3OC)C4=O)ccn2)ccc1OC(F)(F)F
InChIInChI=1S/C37H37F3N6O7/c1-5-32(47)43-27-13-22(7-8-28(27)53-37(38,39)40)34(48)45-31-14-21(9-12-42-31)26-17-24-33(44-26)36(10-6-11-41-19-36)20-46(35(24)49)18-25-29(51-3)15-23(50-2)16-30(25)52-4/h5,7-9,12-17,41,44H,1,6,10-11,18-20H2,2-4H3,(H,43,47)(H,42,45,48)
InChIKeyXDCFXEQDVDCAEO-UHFFFAOYSA-N
XLogP5.66
TPSA156.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.73
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl]-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl]-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-[4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl]-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide (CID 90460805) is N-[4-[4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl]-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[4-[4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl]-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-[4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl]-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide is C=CC(=O)Nc1cc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CCCNC3)CN(Cc3c(OC)cc(OC)cc3OC)C4=O)ccn2)ccc1OC(F)(F)F.
What is the InChIKey of N-[4-[4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl]-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide?
The InChIKey is XDCFXEQDVDCAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N6O7/c1-5-32(47)43-27-13-22(7-8-28(27)53-37(38,39)40)34(48)45-31-14-21(9-12-42-31)26-17-24-33(44-26)36(10-6-11-41-19-36)20-46(35(24)49)18-25-29(51-3)15-23(50-2)16-30(25)52-4/h5,7-9,12-17,41,44H,1,6,10-11,18-20H2,2-4H3,(H,43,47)(H,42,45,48).
What are the key properties of N-[4-[4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl]-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide?
N-[4-[4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl]-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide has a molecular weight of 734.73 g/mol, XLogP of 5.66, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-oxo-5-[(2,4,6-trimethoxyphenyl)methyl]spiro[1,6-dihydropyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl]-2-pyridinyl]-3-(prop-2-enoylamino)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 90460805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).