N-[2-[3-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide

C31H31ClN8O2 — CID 90827150

IUPACN-[2-[3-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
SMILESCC(=O)NCCN(c1cccc(C(=O)N2CCC(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)c1)c1ncnc2[nH]ccc12
InChIInChI=1S/C31H31ClN8O2/c1-20(41)33-13-16-40(30-26-9-12-34-29(26)35-19-36-30)25-4-2-3-23(17-25)31(42)39-14-10-22(11-15-39)28-18-27(37-38-28)21-5-7-24(32)8-6-21/h2-9,12,17-19,22H,10-11,13-16H2,1H3,(H,33,41)(H,37,38)(H,34,35,36)
InChIKeyJVGOIONQJROHNM-UHFFFAOYSA-N
MW583.10 g/mol
LogP5.30
Rot. Bonds8

About N-[2-[3-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide

N-[2-[3-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide (PubChem CID 90827150) has the molecular formula C31H31ClN8O2 and a molecular weight of 583.10 g/mol. Its IUPAC name is N-[2-[3-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
PubChem CID90827150
Molecular FormulaC31H31ClN8O2
Molecular Weight583.10 g/mol
Exact Mass582.23
IUPAC NameN-[2-[3-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
SMILESCC(=O)NCCN(c1cccc(C(=O)N2CCC(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)c1)c1ncnc2[nH]ccc12
InChIInChI=1S/C31H31ClN8O2/c1-20(41)33-13-16-40(30-26-9-12-34-29(26)35-19-36-30)25-4-2-3-23(17-25)31(42)39-14-10-22(11-15-39)28-18-27(37-38-28)21-5-7-24(32)8-6-21/h2-9,12,17-19,22H,10-11,13-16H2,1H3,(H,33,41)(H,37,38)(H,34,35,36)
InChIKeyJVGOIONQJROHNM-UHFFFAOYSA-N
XLogP5.30
TPSA122.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.10
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-[3-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
The IUPAC name of N-[2-[3-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide (CID 90827150) is N-[2-[3-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
The canonical SMILES for N-[2-[3-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide is CC(=O)NCCN(c1cccc(C(=O)N2CCC(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)c1)c1ncnc2[nH]ccc12.
What is the InChIKey of N-[2-[3-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
The InChIKey is JVGOIONQJROHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN8O2/c1-20(41)33-13-16-40(30-26-9-12-34-29(26)35-19-36-30)25-4-2-3-23(17-25)31(42)39-14-10-22(11-15-39)28-18-27(37-38-28)21-5-7-24(32)8-6-21/h2-9,12,17-19,22H,10-11,13-16H2,1H3,(H,33,41)(H,37,38)(H,34,35,36).
What are the key properties of N-[2-[3-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
N-[2-[3-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide has a molecular weight of 583.10 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide is sourced from PubChem (CID 90827150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).