2-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-4-carboxamide

C21H22N6O3 — CID 121374633

IUPAC2-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-4-carboxamide
SMILESN#C[C@@]1(C2CC2)CCN(c2ccnc(Nc3cc(C(=O)NCCO)ccn3)c2)C1=O
InChIInChI=1S/C21H22N6O3/c22-13-21(15-1-2-15)5-9-27(20(21)30)16-4-7-24-18(12-16)26-17-11-14(3-6-23-17)19(29)25-8-10-28/h3-4,6-7,11-12,15,28H,1-2,5,8-10H2,(H,25,29)(H,23,24,26)/t21-/m1/s1
InChIKeyNYFCJPWTPAQQTF-OAQYLSRUSA-N
MW406.45 g/mol
LogP1.60
Rot. Bonds7

About 2-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-4-carboxamide

2-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-4-carboxamide (PubChem CID 121374633) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-4-carboxamide
PubChem CID121374633
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name2-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-4-carboxamide
SMILESN#C[C@@]1(C2CC2)CCN(c2ccnc(Nc3cc(C(=O)NCCO)ccn3)c2)C1=O
InChIInChI=1S/C21H22N6O3/c22-13-21(15-1-2-15)5-9-27(20(21)30)16-4-7-24-18(12-16)26-17-11-14(3-6-23-17)19(29)25-8-10-28/h3-4,6-7,11-12,15,28H,1-2,5,8-10H2,(H,25,29)(H,23,24,26)/t21-/m1/s1
InChIKeyNYFCJPWTPAQQTF-OAQYLSRUSA-N
XLogP1.60
TPSA131.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-1-[2-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-pyridinyl]-3-cyclopropyl-2-oxopyrrolidine-3-carbonitrile
CID 121374873
N-[[2-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-pyridinyl]methyl]acetamide
CID 121374516
(3S)-3-cyclopropyl-1-[2-[[6-(hydroxymethyl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile
CID 121374614
6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-methylpyridine-3-carboxylic acid
CID 121374564
3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-N-(cyclopropylmethyl)-1-methylpyrazole-5-carboxamide
CID 121374628
6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-N-cyclopropyl-N-methylpyridine-3-carboxamide
CID 121374375
6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]pyridine-3-carbonitrile
CID 121374389
3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)-N-methylpyrazole-5-carboxamide
CID 121374890
2-[3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]pyrazol-1-yl]-N-methylacetamide;hydrochloride
CID 121374486
3-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-1-(difluoromethyl)pyrazole-5-carboxylic acid;hydrochloride
CID 121374744
6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-N-methyl-N-(oxan-4-yl)pyridine-3-carboxamide
CID 121374814
(3S)-3-cyclopropyl-1-[2-[[5-(oxan-4-yl)-2-pyridinyl]amino]-4-pyridinyl]-2-oxopyrrolidine-3-carbonitrile
CID 121374438

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-4-carboxamide?
The IUPAC name of 2-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-4-carboxamide (CID 121374633) is 2-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-4-carboxamide?
The canonical SMILES for 2-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-4-carboxamide is N#C[C@@]1(C2CC2)CCN(c2ccnc(Nc3cc(C(=O)NCCO)ccn3)c2)C1=O.
What is the InChIKey of 2-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-4-carboxamide?
The InChIKey is NYFCJPWTPAQQTF-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22N6O3/c22-13-21(15-1-2-15)5-9-27(20(21)30)16-4-7-24-18(12-16)26-17-11-14(3-6-23-17)19(29)25-8-10-28/h3-4,6-7,11-12,15,28H,1-2,5,8-10H2,(H,25,29)(H,23,24,26)/t21-/m1/s1.
What are the key properties of 2-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-4-carboxamide?
2-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-4-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-N-(2-hydroxyethyl)pyridine-4-carboxamide is sourced from PubChem (CID 121374633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).