3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-pyrrolidin-1-ylethylamino)phenyl]ethynyl]benzamide

C29H35N5O3 — CID 122177985

IUPAC3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-pyrrolidin-1-ylethylamino)phenyl]ethynyl]benzamide
SMILESCOC[C@H](C)Oc1cc(C#Cc2cccc(NCCN3CCCC3)c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C29H35N5O3/c1-22(21-36-3)37-27-19-24(17-25(20-27)29(35)31-28-11-15-33(2)32-28)10-9-23-7-6-8-26(18-23)30-12-16-34-13-4-5-14-34/h6-8,11,15,17-20,22,30H,4-5,12-14,16,21H2,1-3H3,(H,31,32,35)/t22-/m0/s1
InChIKeyJWQMBZQEEXKZNS-QFIPXVFZSA-N
MW501.63 g/mol
LogP3.99
Rot. Bonds10

About 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-pyrrolidin-1-ylethylamino)phenyl]ethynyl]benzamide

3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-pyrrolidin-1-ylethylamino)phenyl]ethynyl]benzamide (PubChem CID 122177985) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-pyrrolidin-1-ylethylamino)phenyl]ethynyl]benzamide.

Molecular Properties

Compound Name3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-pyrrolidin-1-ylethylamino)phenyl]ethynyl]benzamide
PubChem CID122177985
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC Name3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-pyrrolidin-1-ylethylamino)phenyl]ethynyl]benzamide
SMILESCOC[C@H](C)Oc1cc(C#Cc2cccc(NCCN3CCCC3)c2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C29H35N5O3/c1-22(21-36-3)37-27-19-24(17-25(20-27)29(35)31-28-11-15-33(2)32-28)10-9-23-7-6-8-26(18-23)30-12-16-34-13-4-5-14-34/h6-8,11,15,17-20,22,30H,4-5,12-14,16,21H2,1-3H3,(H,31,32,35)/t22-/m0/s1
InChIKeyJWQMBZQEEXKZNS-QFIPXVFZSA-N
XLogP3.99
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-pyrrolidin-1-ylethylamino)phenyl]ethynyl]benzamide?
The IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-pyrrolidin-1-ylethylamino)phenyl]ethynyl]benzamide (CID 122177985) is 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-pyrrolidin-1-ylethylamino)phenyl]ethynyl]benzamide.
What is the SMILES notation for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-pyrrolidin-1-ylethylamino)phenyl]ethynyl]benzamide?
The canonical SMILES for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-pyrrolidin-1-ylethylamino)phenyl]ethynyl]benzamide is COC[C@H](C)Oc1cc(C#Cc2cccc(NCCN3CCCC3)c2)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-pyrrolidin-1-ylethylamino)phenyl]ethynyl]benzamide?
The InChIKey is JWQMBZQEEXKZNS-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-22(21-36-3)37-27-19-24(17-25(20-27)29(35)31-28-11-15-33(2)32-28)10-9-23-7-6-8-26(18-23)30-12-16-34-13-4-5-14-34/h6-8,11,15,17-20,22,30H,4-5,12-14,16,21H2,1-3H3,(H,31,32,35)/t22-/m0/s1.
What are the key properties of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-pyrrolidin-1-ylethylamino)phenyl]ethynyl]benzamide?
3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-pyrrolidin-1-ylethylamino)phenyl]ethynyl]benzamide has a molecular weight of 501.63 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-pyrrolidin-1-ylethylamino)phenyl]ethynyl]benzamide is sourced from PubChem (CID 122177985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).