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

C21H23N5O2 — CID 121374363

IUPAC(3S)-3-cyclopropyl-1-[2-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile
SMILESCC(C)(O)c1ccnc(Nc2cc(N3CC[C@@](C#N)(C4CC4)C3=O)ccn2)c1
InChIInChI=1S/C21H23N5O2/c1-20(2,28)15-5-8-23-17(11-15)25-18-12-16(6-9-24-18)26-10-7-21(13-22,19(26)27)14-3-4-14/h5-6,8-9,11-12,14,28H,3-4,7,10H2,1-2H3,(H,23,24,25)/t21-/m1/s1
InChIKeyCDBWROIOPUHKMS-OAQYLSRUSA-N
MW377.45 g/mol
LogP3.10
Rot. Bonds5

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

(3S)-3-cyclopropyl-1-[2-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile (PubChem CID 121374363) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-1-[2-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-1-[2-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile
PubChem CID121374363
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name(3S)-3-cyclopropyl-1-[2-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile
SMILESCC(C)(O)c1ccnc(Nc2cc(N3CC[C@@](C#N)(C4CC4)C3=O)ccn2)c1
InChIInChI=1S/C21H23N5O2/c1-20(2,28)15-5-8-23-17(11-15)25-18-12-16(6-9-24-18)26-10-7-21(13-22,19(26)27)14-3-4-14/h5-6,8-9,11-12,14,28H,3-4,7,10H2,1-2H3,(H,23,24,25)/t21-/m1/s1
InChIKeyCDBWROIOPUHKMS-OAQYLSRUSA-N
XLogP3.10
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-1-[2-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile?
The IUPAC name of (3S)-3-cyclopropyl-1-[2-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile (CID 121374363) is (3S)-3-cyclopropyl-1-[2-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S)-3-cyclopropyl-1-[2-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for (3S)-3-cyclopropyl-1-[2-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile is CC(C)(O)c1ccnc(Nc2cc(N3CC[C@@](C#N)(C4CC4)C3=O)ccn2)c1.
What is the InChIKey of (3S)-3-cyclopropyl-1-[2-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile?
The InChIKey is CDBWROIOPUHKMS-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-20(2,28)15-5-8-23-17(11-15)25-18-12-16(6-9-24-18)26-10-7-21(13-22,19(26)27)14-3-4-14/h5-6,8-9,11-12,14,28H,3-4,7,10H2,1-2H3,(H,23,24,25)/t21-/m1/s1.
What are the key properties of (3S)-3-cyclopropyl-1-[2-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile?
(3S)-3-cyclopropyl-1-[2-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile has a molecular weight of 377.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-1-[2-[[4-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 121374363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).