2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-N-(2-ethoxyethyl)-5-fluorobenzamide

C36H42FN5O3 — CID 175664451

IUPAC2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-N-(2-ethoxyethyl)-5-fluorobenzamide
SMILESCCOCCNC(=O)c1cc(F)ccc1-c1cc(C2CC2)nc(-n2cc(C3CC3)c3cc(CN4CCC[C@H](C)C4)[nH]c3c2=O)c1
InChIInChI=1S/C36H42FN5O3/c1-3-45-14-12-38-35(43)30-17-26(37)10-11-28(30)25-15-32(24-8-9-24)40-33(16-25)42-21-31(23-6-7-23)29-18-27(39-34(29)36(42)44)20-41-13-4-5-22(2)19-41/h10-11,15-18,21-24,39H,3-9,12-14,19-20H2,1-2H3,(H,38,43)/t22-/m0/s1
InChIKeyYYZHEVNJPCRBHE-QFIPXVFZSA-N
MW611.76 g/mol
LogP6.27
Rot. Bonds11

About 2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-N-(2-ethoxyethyl)-5-fluorobenzamide

2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-N-(2-ethoxyethyl)-5-fluorobenzamide (PubChem CID 175664451) has the molecular formula C36H42FN5O3 and a molecular weight of 611.76 g/mol. Its IUPAC name is 2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-N-(2-ethoxyethyl)-5-fluorobenzamide.

Molecular Properties

Compound Name2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-N-(2-ethoxyethyl)-5-fluorobenzamide
PubChem CID175664451
Molecular FormulaC36H42FN5O3
Molecular Weight611.76 g/mol
Exact Mass611.33
IUPAC Name2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-N-(2-ethoxyethyl)-5-fluorobenzamide
SMILESCCOCCNC(=O)c1cc(F)ccc1-c1cc(C2CC2)nc(-n2cc(C3CC3)c3cc(CN4CCC[C@H](C)C4)[nH]c3c2=O)c1
InChIInChI=1S/C36H42FN5O3/c1-3-45-14-12-38-35(43)30-17-26(37)10-11-28(30)25-15-32(24-8-9-24)40-33(16-25)42-21-31(23-6-7-23)29-18-27(39-34(29)36(42)44)20-41-13-4-5-22(2)19-41/h10-11,15-18,21-24,39H,3-9,12-14,19-20H2,1-2H3,(H,38,43)/t22-/m0/s1
InChIKeyYYZHEVNJPCRBHE-QFIPXVFZSA-N
XLogP6.27
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.76
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-N-(2-ethoxyethyl)-5-fluorobenzamide 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 2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-N-(2-ethoxyethyl)-5-fluorobenzamide?
The IUPAC name of 2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-N-(2-ethoxyethyl)-5-fluorobenzamide (CID 175664451) is 2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-N-(2-ethoxyethyl)-5-fluorobenzamide.
What is the SMILES notation for 2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-N-(2-ethoxyethyl)-5-fluorobenzamide?
The canonical SMILES for 2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-N-(2-ethoxyethyl)-5-fluorobenzamide is CCOCCNC(=O)c1cc(F)ccc1-c1cc(C2CC2)nc(-n2cc(C3CC3)c3cc(CN4CCC[C@H](C)C4)[nH]c3c2=O)c1.
What is the InChIKey of 2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-N-(2-ethoxyethyl)-5-fluorobenzamide?
The InChIKey is YYZHEVNJPCRBHE-QFIPXVFZSA-N. The full InChI is InChI=1S/C36H42FN5O3/c1-3-45-14-12-38-35(43)30-17-26(37)10-11-28(30)25-15-32(24-8-9-24)40-33(16-25)42-21-31(23-6-7-23)29-18-27(39-34(29)36(42)44)20-41-13-4-5-22(2)19-41/h10-11,15-18,21-24,39H,3-9,12-14,19-20H2,1-2H3,(H,38,43)/t22-/m0/s1.
What are the key properties of 2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-N-(2-ethoxyethyl)-5-fluorobenzamide?
2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-N-(2-ethoxyethyl)-5-fluorobenzamide has a molecular weight of 611.76 g/mol, XLogP of 6.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopropyl-6-[4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-4-pyridinyl]-N-(2-ethoxyethyl)-5-fluorobenzamide is sourced from PubChem (CID 175664451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).