(3S)-1-[2-[[5-(2-cyanopropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile

C22H22N6O — CID 121374429

IUPAC(3S)-1-[2-[[5-(2-cyanopropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile
SMILESCC(C)(C#N)c1ccc(Nc2cc(N3CC[C@@](C#N)(C4CC4)C3=O)ccn2)nc1
InChIInChI=1S/C22H22N6O/c1-21(2,13-23)16-5-6-18(26-12-16)27-19-11-17(7-9-25-19)28-10-8-22(14-24,20(28)29)15-3-4-15/h5-7,9,11-12,15H,3-4,8,10H2,1-2H3,(H,25,26,27)/t22-/m1/s1
InChIKeyDQEUVTJHKFVNFX-JOCHJYFZSA-N
MW386.46 g/mol
LogP3.68
Rot. Bonds5

About (3S)-1-[2-[[5-(2-cyanopropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile

(3S)-1-[2-[[5-(2-cyanopropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile (PubChem CID 121374429) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is (3S)-1-[2-[[5-(2-cyanopropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-[2-[[5-(2-cyanopropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile
PubChem CID121374429
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name(3S)-1-[2-[[5-(2-cyanopropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile
SMILESCC(C)(C#N)c1ccc(Nc2cc(N3CC[C@@](C#N)(C4CC4)C3=O)ccn2)nc1
InChIInChI=1S/C22H22N6O/c1-21(2,13-23)16-5-6-18(26-12-16)27-19-11-17(7-9-25-19)28-10-8-22(14-24,20(28)29)15-3-4-15/h5-7,9,11-12,15H,3-4,8,10H2,1-2H3,(H,25,26,27)/t22-/m1/s1
InChIKeyDQEUVTJHKFVNFX-JOCHJYFZSA-N
XLogP3.68
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[[5-(2-cyanopropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile?
The IUPAC name of (3S)-1-[2-[[5-(2-cyanopropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile (CID 121374429) is (3S)-1-[2-[[5-(2-cyanopropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-[2-[[5-(2-cyanopropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for (3S)-1-[2-[[5-(2-cyanopropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile is CC(C)(C#N)c1ccc(Nc2cc(N3CC[C@@](C#N)(C4CC4)C3=O)ccn2)nc1.
What is the InChIKey of (3S)-1-[2-[[5-(2-cyanopropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile?
The InChIKey is DQEUVTJHKFVNFX-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H22N6O/c1-21(2,13-23)16-5-6-18(26-12-16)27-19-11-17(7-9-25-19)28-10-8-22(14-24,20(28)29)15-3-4-15/h5-7,9,11-12,15H,3-4,8,10H2,1-2H3,(H,25,26,27)/t22-/m1/s1.
What are the key properties of (3S)-1-[2-[[5-(2-cyanopropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile?
(3S)-1-[2-[[5-(2-cyanopropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile has a molecular weight of 386.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[[5-(2-cyanopropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 121374429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).