(2S)-1-[2-[(4-methyl-1-pyridazin-3-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride

C17H26Cl2N6O — CID 139987544

IUPAC(2S)-1-[2-[(4-methyl-1-pyridazin-3-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride
SMILESCC1(NCC(=O)N2CCC[C@H]2C#N)CCN(c2cccnn2)CC1.Cl.Cl
InChIInChI=1S/C17H24N6O.2ClH/c1-17(19-13-16(24)23-9-3-4-14(23)12-18)6-10-22(11-7-17)15-5-2-8-20-21-15;;/h2,5,8,14,19H,3-4,6-7,9-11,13H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyNONDOHVULJHFHN-UTLKBRERSA-N
MW401.34 g/mol
LogP1.78
Rot. Bonds4

About (2S)-1-[2-[(4-methyl-1-pyridazin-3-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride

(2S)-1-[2-[(4-methyl-1-pyridazin-3-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride (PubChem CID 139987544) has the molecular formula C17H26Cl2N6O and a molecular weight of 401.34 g/mol. Its IUPAC name is (2S)-1-[2-[(4-methyl-1-pyridazin-3-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name(2S)-1-[2-[(4-methyl-1-pyridazin-3-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride
PubChem CID139987544
Molecular FormulaC17H26Cl2N6O
Molecular Weight401.34 g/mol
Exact Mass400.15
IUPAC Name(2S)-1-[2-[(4-methyl-1-pyridazin-3-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride
SMILESCC1(NCC(=O)N2CCC[C@H]2C#N)CCN(c2cccnn2)CC1.Cl.Cl
InChIInChI=1S/C17H24N6O.2ClH/c1-17(19-13-16(24)23-9-3-4-14(23)12-18)6-10-22(11-7-17)15-5-2-8-20-21-15;;/h2,5,8,14,19H,3-4,6-7,9-11,13H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyNONDOHVULJHFHN-UTLKBRERSA-N
XLogP1.78
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(4-methyl-1-pyridazin-3-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride?
The IUPAC name of (2S)-1-[2-[(4-methyl-1-pyridazin-3-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride (CID 139987544) is (2S)-1-[2-[(4-methyl-1-pyridazin-3-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride.
What is the SMILES notation for (2S)-1-[2-[(4-methyl-1-pyridazin-3-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride?
The canonical SMILES for (2S)-1-[2-[(4-methyl-1-pyridazin-3-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride is CC1(NCC(=O)N2CCC[C@H]2C#N)CCN(c2cccnn2)CC1.Cl.Cl.
What is the InChIKey of (2S)-1-[2-[(4-methyl-1-pyridazin-3-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride?
The InChIKey is NONDOHVULJHFHN-UTLKBRERSA-N. The full InChI is InChI=1S/C17H24N6O.2ClH/c1-17(19-13-16(24)23-9-3-4-14(23)12-18)6-10-22(11-7-17)15-5-2-8-20-21-15;;/h2,5,8,14,19H,3-4,6-7,9-11,13H2,1H3;2*1H/t14-;;/m0../s1.
What are the key properties of (2S)-1-[2-[(4-methyl-1-pyridazin-3-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride?
(2S)-1-[2-[(4-methyl-1-pyridazin-3-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride has a molecular weight of 401.34 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(4-methyl-1-pyridazin-3-ylpiperidin-4-yl)amino]acetyl]pyrrolidine-2-carbonitrile;dihydrochloride is sourced from PubChem (CID 139987544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).