2-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-cyano-2-pyridinyl)propanamide

C22H21ClN6O — CID 175915134

IUPAC2-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-cyano-2-pyridinyl)propanamide
SMILESCC1(C)Cc2c(-c3cc(C(C)(C(N)=O)c4cccc(C#N)n4)ncc3Cl)cnn2C1
InChIInChI=1S/C22H21ClN6O/c1-21(2)8-17-15(10-27-29(17)12-21)14-7-19(26-11-16(14)23)22(3,20(25)30)18-6-4-5-13(9-24)28-18/h4-7,10-11H,8,12H2,1-3H3,(H2,25,30)
InChIKeyKSAAUTFYNRAACH-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.24
Rot. Bonds4

About 2-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-cyano-2-pyridinyl)propanamide

2-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-cyano-2-pyridinyl)propanamide (PubChem CID 175915134) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is 2-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-cyano-2-pyridinyl)propanamide.

Molecular Properties

Compound Name2-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-cyano-2-pyridinyl)propanamide
PubChem CID175915134
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name2-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-cyano-2-pyridinyl)propanamide
SMILESCC1(C)Cc2c(-c3cc(C(C)(C(N)=O)c4cccc(C#N)n4)ncc3Cl)cnn2C1
InChIInChI=1S/C22H21ClN6O/c1-21(2)8-17-15(10-27-29(17)12-21)14-7-19(26-11-16(14)23)22(3,20(25)30)18-6-4-5-13(9-24)28-18/h4-7,10-11H,8,12H2,1-3H3,(H2,25,30)
InChIKeyKSAAUTFYNRAACH-UHFFFAOYSA-N
XLogP3.24
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-cyano-2-pyridinyl)propanamide?
The IUPAC name of 2-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-cyano-2-pyridinyl)propanamide (CID 175915134) is 2-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-cyano-2-pyridinyl)propanamide.
What is the SMILES notation for 2-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-cyano-2-pyridinyl)propanamide?
The canonical SMILES for 2-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-cyano-2-pyridinyl)propanamide is CC1(C)Cc2c(-c3cc(C(C)(C(N)=O)c4cccc(C#N)n4)ncc3Cl)cnn2C1.
What is the InChIKey of 2-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-cyano-2-pyridinyl)propanamide?
The InChIKey is KSAAUTFYNRAACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O/c1-21(2)8-17-15(10-27-29(17)12-21)14-7-19(26-11-16(14)23)22(3,20(25)30)18-6-4-5-13(9-24)28-18/h4-7,10-11H,8,12H2,1-3H3,(H2,25,30).
What are the key properties of 2-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-cyano-2-pyridinyl)propanamide?
2-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-cyano-2-pyridinyl)propanamide has a molecular weight of 420.90 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazol-3-yl)-2-pyridinyl]-2-(6-cyano-2-pyridinyl)propanamide is sourced from PubChem (CID 175915134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).