6-[[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]pyridine-3-carbonitrile

C17H22N6O — CID 11045633

IUPAC6-[[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]pyridine-3-carbonitrile
SMILESCC(C)(CNc1ccc(C#N)cn1)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C17H22N6O/c1-17(2,12-21-15-6-5-13(8-18)10-20-15)22-11-16(24)23-7-3-4-14(23)9-19/h5-6,10,14,22H,3-4,7,11-12H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyCPYUYVRELYDHIL-AWEZNQCLSA-N
MW326.40 g/mol
LogP1.25
Rot. Bonds6

About 6-[[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]pyridine-3-carbonitrile

6-[[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]pyridine-3-carbonitrile (PubChem CID 11045633) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 6-[[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]pyridine-3-carbonitrile
PubChem CID11045633
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name6-[[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]pyridine-3-carbonitrile
SMILESCC(C)(CNc1ccc(C#N)cn1)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C17H22N6O/c1-17(2,12-21-15-6-5-13(8-18)10-20-15)22-11-16(24)23-7-3-4-14(23)9-19/h5-6,10,14,22H,3-4,7,11-12H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyCPYUYVRELYDHIL-AWEZNQCLSA-N
XLogP1.25
TPSA104.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]pyridine-3-carbonitrile (CID 11045633) is 6-[[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]pyridine-3-carbonitrile is CC(C)(CNc1ccc(C#N)cn1)NCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of 6-[[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]pyridine-3-carbonitrile?
The InChIKey is CPYUYVRELYDHIL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N6O/c1-17(2,12-21-15-6-5-13(8-18)10-20-15)22-11-16(24)23-7-3-4-14(23)9-19/h5-6,10,14,22H,3-4,7,11-12H2,1-2H3,(H,20,21)/t14-/m0/s1.
What are the key properties of 6-[[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]pyridine-3-carbonitrile?
6-[[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]pyridine-3-carbonitrile has a molecular weight of 326.40 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 11045633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).