N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyrrolo[3,2-b]pyridine-6-carboxamide

C27H23F4N5O3 — CID 75231398

IUPACN-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyrrolo[3,2-b]pyridine-6-carboxamide
SMILESO=C(NC1(C(=O)NCc2ccc(Nc3ccc(F)cc3C(F)(F)F)cc2)CCOC1)c1cnc2cc[nH]c2c1
InChIInChI=1S/C27H23F4N5O3/c28-18-3-6-21(20(12-18)27(29,30)31)35-19-4-1-16(2-5-19)13-34-25(38)26(8-10-39-15-26)36-24(37)17-11-23-22(33-14-17)7-9-32-23/h1-7,9,11-12,14,32,35H,8,10,13,15H2,(H,34,38)(H,36,37)
InChIKeyPNTLVSRUHVRLJL-UHFFFAOYSA-N
MW541.51 g/mol
LogP4.67
Rot. Bonds7

About N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyrrolo[3,2-b]pyridine-6-carboxamide

N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyrrolo[3,2-b]pyridine-6-carboxamide (PubChem CID 75231398) has the molecular formula C27H23F4N5O3 and a molecular weight of 541.51 g/mol. Its IUPAC name is N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyrrolo[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyrrolo[3,2-b]pyridine-6-carboxamide
PubChem CID75231398
Molecular FormulaC27H23F4N5O3
Molecular Weight541.51 g/mol
Exact Mass541.17
IUPAC NameN-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyrrolo[3,2-b]pyridine-6-carboxamide
SMILESO=C(NC1(C(=O)NCc2ccc(Nc3ccc(F)cc3C(F)(F)F)cc2)CCOC1)c1cnc2cc[nH]c2c1
InChIInChI=1S/C27H23F4N5O3/c28-18-3-6-21(20(12-18)27(29,30)31)35-19-4-1-16(2-5-19)13-34-25(38)26(8-10-39-15-26)36-24(37)17-11-23-22(33-14-17)7-9-32-23/h1-7,9,11-12,14,32,35H,8,10,13,15H2,(H,34,38)(H,36,37)
InChIKeyPNTLVSRUHVRLJL-UHFFFAOYSA-N
XLogP4.67
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.51
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyrrolo[3,2-b]pyridine-6-carboxamide 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-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyrrolo[3,2-b]pyridine-6-carboxamide?
The IUPAC name of N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyrrolo[3,2-b]pyridine-6-carboxamide (CID 75231398) is N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyrrolo[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyrrolo[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyrrolo[3,2-b]pyridine-6-carboxamide is O=C(NC1(C(=O)NCc2ccc(Nc3ccc(F)cc3C(F)(F)F)cc2)CCOC1)c1cnc2cc[nH]c2c1.
What is the InChIKey of N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyrrolo[3,2-b]pyridine-6-carboxamide?
The InChIKey is PNTLVSRUHVRLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O3/c28-18-3-6-21(20(12-18)27(29,30)31)35-19-4-1-16(2-5-19)13-34-25(38)26(8-10-39-15-26)36-24(37)17-11-23-22(33-14-17)7-9-32-23/h1-7,9,11-12,14,32,35H,8,10,13,15H2,(H,34,38)(H,36,37).
What are the key properties of N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyrrolo[3,2-b]pyridine-6-carboxamide?
N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyrrolo[3,2-b]pyridine-6-carboxamide has a molecular weight of 541.51 g/mol, XLogP of 4.67, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-1H-pyrrolo[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 75231398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).