(3S)-3-cyclopropyl-1-[2-[[6-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile

C19H19N5O2 — CID 121374614

IUPAC(3S)-3-cyclopropyl-1-[2-[[6-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile
SMILESN#C[C@@]1(C2CC2)CCN(c2ccnc(Nc3cccc(CO)n3)c2)C1=O
InChIInChI=1S/C19H19N5O2/c20-12-19(13-4-5-13)7-9-24(18(19)26)15-6-8-21-17(10-15)23-16-3-1-2-14(11-25)22-16/h1-3,6,8,10,13,25H,4-5,7,9,11H2,(H,21,22,23)/t19-/m1/s1
InChIKeyCCPULVAOURVDRR-LJQANCHMSA-N
MW349.39 g/mol
LogP2.37
Rot. Bonds5

About (3S)-3-cyclopropyl-1-[2-[[6-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile

(3S)-3-cyclopropyl-1-[2-[[6-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile (PubChem CID 121374614) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-1-[2-[[6-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-1-[2-[[6-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile
PubChem CID121374614
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name(3S)-3-cyclopropyl-1-[2-[[6-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile
SMILESN#C[C@@]1(C2CC2)CCN(c2ccnc(Nc3cccc(CO)n3)c2)C1=O
InChIInChI=1S/C19H19N5O2/c20-12-19(13-4-5-13)7-9-24(18(19)26)15-6-8-21-17(10-15)23-16-3-1-2-14(11-25)22-16/h1-3,6,8,10,13,25H,4-5,7,9,11H2,(H,21,22,23)/t19-/m1/s1
InChIKeyCCPULVAOURVDRR-LJQANCHMSA-N
XLogP2.37
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.37
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-[[6-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile?
The IUPAC name of (3S)-3-cyclopropyl-1-[2-[[6-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile (CID 121374614) is (3S)-3-cyclopropyl-1-[2-[[6-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S)-3-cyclopropyl-1-[2-[[6-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for (3S)-3-cyclopropyl-1-[2-[[6-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile is N#C[C@@]1(C2CC2)CCN(c2ccnc(Nc3cccc(CO)n3)c2)C1=O.
What is the InChIKey of (3S)-3-cyclopropyl-1-[2-[[6-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile?
The InChIKey is CCPULVAOURVDRR-LJQANCHMSA-N. The full InChI is InChI=1S/C19H19N5O2/c20-12-19(13-4-5-13)7-9-24(18(19)26)15-6-8-21-17(10-15)23-16-3-1-2-14(11-25)22-16/h1-3,6,8,10,13,25H,4-5,7,9,11H2,(H,21,22,23)/t19-/m1/s1.
What are the key properties of (3S)-3-cyclopropyl-1-[2-[[6-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile?
(3S)-3-cyclopropyl-1-[2-[[6-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile has a molecular weight of 349.39 g/mol, XLogP of 2.37, 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-[[6-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 121374614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).