N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide

C29H27F4N5O4 — CID 122502832

IUPACN-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide
SMILESCC1(N)CNc2c1cc(C(O)(CNC(=O)c1cc(OCCO)c3ncccc3c1)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C29H27F4N5O4/c1-27(34)14-36-25-20(27)13-22(38-24(25)16-4-6-19(30)7-5-16)28(41,29(31,32)33)15-37-26(40)18-11-17-3-2-8-35-23(17)21(12-18)42-10-9-39/h2-8,11-13,36,39,41H,9-10,14-15,34H2,1H3,(H,37,40)
InChIKeyIKCLSWDMOADRIC-UHFFFAOYSA-N
MW585.56 g/mol
LogP3.59
Rot. Bonds8

About N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide

N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide (PubChem CID 122502832) has the molecular formula C29H27F4N5O4 and a molecular weight of 585.56 g/mol. Its IUPAC name is N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide
PubChem CID122502832
Molecular FormulaC29H27F4N5O4
Molecular Weight585.56 g/mol
Exact Mass585.20
IUPAC NameN-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide
SMILESCC1(N)CNc2c1cc(C(O)(CNC(=O)c1cc(OCCO)c3ncccc3c1)C(F)(F)F)nc2-c1ccc(F)cc1
InChIInChI=1S/C29H27F4N5O4/c1-27(34)14-36-25-20(27)13-22(38-24(25)16-4-6-19(30)7-5-16)28(41,29(31,32)33)15-37-26(40)18-11-17-3-2-8-35-23(17)21(12-18)42-10-9-39/h2-8,11-13,36,39,41H,9-10,14-15,34H2,1H3,(H,37,40)
InChIKeyIKCLSWDMOADRIC-UHFFFAOYSA-N
XLogP3.59
TPSA142.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.56
LogP ≤ 53.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-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-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide?
The IUPAC name of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide (CID 122502832) is N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide.
What is the SMILES notation for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide?
The canonical SMILES for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide is CC1(N)CNc2c1cc(C(O)(CNC(=O)c1cc(OCCO)c3ncccc3c1)C(F)(F)F)nc2-c1ccc(F)cc1.
What is the InChIKey of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide?
The InChIKey is IKCLSWDMOADRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N5O4/c1-27(34)14-36-25-20(27)13-22(38-24(25)16-4-6-19(30)7-5-16)28(41,29(31,32)33)15-37-26(40)18-11-17-3-2-8-35-23(17)21(12-18)42-10-9-39/h2-8,11-13,36,39,41H,9-10,14-15,34H2,1H3,(H,37,40).
What are the key properties of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide?
N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide has a molecular weight of 585.56 g/mol, XLogP of 3.59, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-1,2-dihydropyrrolo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-(2-hydroxyethoxy)quinoline-6-carboxamide is sourced from PubChem (CID 122502832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).