5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-[4-(2-ethoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C25H28ClF2N5O3 — CID 162379403

IUPAC5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-[4-(2-ethoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCCOCCN1CCN(C(=O)[C@H](Cc2ccc(F)cc2F)NC(=O)c2cc3cc(Cl)cnc3[nH]2)CC1
InChIInChI=1S/C25H28ClF2N5O3/c1-2-36-10-9-32-5-7-33(8-6-32)25(35)22(12-16-3-4-19(27)14-20(16)28)31-24(34)21-13-17-11-18(26)15-29-23(17)30-21/h3-4,11,13-15,22H,2,5-10,12H2,1H3,(H,29,30)(H,31,34)/t22-/m0/s1
InChIKeyBELMBJSYIGYSIP-QFIPXVFZSA-N
MW519.98 g/mol
LogP3.02
Rot. Bonds9

About 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-[4-(2-ethoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-[4-(2-ethoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 162379403) has the molecular formula C25H28ClF2N5O3 and a molecular weight of 519.98 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-[4-(2-ethoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-[4-(2-ethoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID162379403
Molecular FormulaC25H28ClF2N5O3
Molecular Weight519.98 g/mol
Exact Mass519.18
IUPAC Name5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-[4-(2-ethoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCCOCCN1CCN(C(=O)[C@H](Cc2ccc(F)cc2F)NC(=O)c2cc3cc(Cl)cnc3[nH]2)CC1
InChIInChI=1S/C25H28ClF2N5O3/c1-2-36-10-9-32-5-7-33(8-6-32)25(35)22(12-16-3-4-19(27)14-20(16)28)31-24(34)21-13-17-11-18(26)15-29-23(17)30-21/h3-4,11,13-15,22H,2,5-10,12H2,1H3,(H,29,30)(H,31,34)/t22-/m0/s1
InChIKeyBELMBJSYIGYSIP-QFIPXVFZSA-N
XLogP3.02
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.98
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-[4-(2-ethoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

Piperazine, 1-((6-fluoro-1H-indol-2-yl)carbonyl)-4-(3-((1-methylethyl)amino)-2-pyridinyl)-
CID 453391
1H-Indole-1-acetamide, N-(5-chloro-2-pyridinyl)-2-[[[1-(1-methylethyl)-4-piperidinyl]amino]carbonyl]-
CID 10095455
Bay-707
CID 129012086
Piperazine, 1-((5-fluoro-1H-indol-2-yl)carbonyl)-4-(3-((1-methylethyl)amino)-2-pyridinyl)-
CID 453218
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26g
CID 5329235
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26h
CID 5329236
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26k
CID 5329239
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26q
CID 5329245
JAK1 inhibitor 38a
CID 155757100
4-[[(2R,4R)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 162659181
4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 132451818
Pyrrolo[2,3-d]pyrimidin-6-one deriv. 26j
CID 5329238

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-[4-(2-ethoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-[4-(2-ethoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 162379403) is 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-[4-(2-ethoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-[4-(2-ethoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-[4-(2-ethoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is CCOCCN1CCN(C(=O)[C@H](Cc2ccc(F)cc2F)NC(=O)c2cc3cc(Cl)cnc3[nH]2)CC1.
What is the InChIKey of 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-[4-(2-ethoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is BELMBJSYIGYSIP-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28ClF2N5O3/c1-2-36-10-9-32-5-7-33(8-6-32)25(35)22(12-16-3-4-19(27)14-20(16)28)31-24(34)21-13-17-11-18(26)15-29-23(17)30-21/h3-4,11,13-15,22H,2,5-10,12H2,1H3,(H,29,30)(H,31,34)/t22-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-[4-(2-ethoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-[4-(2-ethoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 519.98 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-3-(2,4-difluorophenyl)-1-[4-(2-ethoxyethyl)piperazin-1-yl]-1-oxopropan-2-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 162379403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).