N'-(6-chloro-1H-indazol-3-yl)-3-[2-(dimethylamino)ethylamino]-2-pyrrolidin-1-ylbutanediamide

C19H28ClN7O2 — CID 90696249

IUPACN'-(6-chloro-1H-indazol-3-yl)-3-[2-(dimethylamino)ethylamino]-2-pyrrolidin-1-ylbutanediamide
SMILESCN(C)CCNC(C(=O)Nc1n[nH]c2cc(Cl)ccc12)C(C(N)=O)N1CCCC1
InChIInChI=1S/C19H28ClN7O2/c1-26(2)10-7-22-15(16(17(21)28)27-8-3-4-9-27)19(29)23-18-13-6-5-12(20)11-14(13)24-25-18/h5-6,11,15-16,22H,3-4,7-10H2,1-2H3,(H2,21,28)(H2,23,24,25,29)
InChIKeyLMFHKORZVOGDBA-UHFFFAOYSA-N
MW421.93 g/mol
LogP0.62
Rot. Bonds9

About N'-(6-chloro-1H-indazol-3-yl)-3-[2-(dimethylamino)ethylamino]-2-pyrrolidin-1-ylbutanediamide

N'-(6-chloro-1H-indazol-3-yl)-3-[2-(dimethylamino)ethylamino]-2-pyrrolidin-1-ylbutanediamide (PubChem CID 90696249) has the molecular formula C19H28ClN7O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is N'-(6-chloro-1H-indazol-3-yl)-3-[2-(dimethylamino)ethylamino]-2-pyrrolidin-1-ylbutanediamide.

Molecular Properties

Compound NameN'-(6-chloro-1H-indazol-3-yl)-3-[2-(dimethylamino)ethylamino]-2-pyrrolidin-1-ylbutanediamide
PubChem CID90696249
Molecular FormulaC19H28ClN7O2
Molecular Weight421.93 g/mol
Exact Mass421.20
IUPAC NameN'-(6-chloro-1H-indazol-3-yl)-3-[2-(dimethylamino)ethylamino]-2-pyrrolidin-1-ylbutanediamide
SMILESCN(C)CCNC(C(=O)Nc1n[nH]c2cc(Cl)ccc12)C(C(N)=O)N1CCCC1
InChIInChI=1S/C19H28ClN7O2/c1-26(2)10-7-22-15(16(17(21)28)27-8-3-4-9-27)19(29)23-18-13-6-5-12(20)11-14(13)24-25-18/h5-6,11,15-16,22H,3-4,7-10H2,1-2H3,(H2,21,28)(H2,23,24,25,29)
InChIKeyLMFHKORZVOGDBA-UHFFFAOYSA-N
XLogP0.62
TPSA119.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-(6-chloro-1H-indazol-3-yl)-3-[2-(dimethylamino)ethylamino]-2-pyrrolidin-1-ylbutanediamide?
The IUPAC name of N'-(6-chloro-1H-indazol-3-yl)-3-[2-(dimethylamino)ethylamino]-2-pyrrolidin-1-ylbutanediamide (CID 90696249) is N'-(6-chloro-1H-indazol-3-yl)-3-[2-(dimethylamino)ethylamino]-2-pyrrolidin-1-ylbutanediamide.
What is the SMILES notation for N'-(6-chloro-1H-indazol-3-yl)-3-[2-(dimethylamino)ethylamino]-2-pyrrolidin-1-ylbutanediamide?
The canonical SMILES for N'-(6-chloro-1H-indazol-3-yl)-3-[2-(dimethylamino)ethylamino]-2-pyrrolidin-1-ylbutanediamide is CN(C)CCNC(C(=O)Nc1n[nH]c2cc(Cl)ccc12)C(C(N)=O)N1CCCC1.
What is the InChIKey of N'-(6-chloro-1H-indazol-3-yl)-3-[2-(dimethylamino)ethylamino]-2-pyrrolidin-1-ylbutanediamide?
The InChIKey is LMFHKORZVOGDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN7O2/c1-26(2)10-7-22-15(16(17(21)28)27-8-3-4-9-27)19(29)23-18-13-6-5-12(20)11-14(13)24-25-18/h5-6,11,15-16,22H,3-4,7-10H2,1-2H3,(H2,21,28)(H2,23,24,25,29).
What are the key properties of N'-(6-chloro-1H-indazol-3-yl)-3-[2-(dimethylamino)ethylamino]-2-pyrrolidin-1-ylbutanediamide?
N'-(6-chloro-1H-indazol-3-yl)-3-[2-(dimethylamino)ethylamino]-2-pyrrolidin-1-ylbutanediamide has a molecular weight of 421.93 g/mol, XLogP of 0.62, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-chloro-1H-indazol-3-yl)-3-[2-(dimethylamino)ethylamino]-2-pyrrolidin-1-ylbutanediamide is sourced from PubChem (CID 90696249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).