(2S,3S)-1-tert-butyl-N-(2-cyclopropylpyrimidin-5-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide

C22H30N6O3 — CID 100639610

IUPAC(2S,3S)-1-tert-butyl-N-(2-cyclopropylpyrimidin-5-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOCCn1cc([C@@H]2[C@@H](C(=O)Nc3cnc(C4CC4)nc3)CC(=O)N2C(C)(C)C)cn1
InChIInChI=1S/C22H30N6O3/c1-22(2,3)28-18(29)9-17(19(28)15-10-25-27(13-15)7-8-31-4)21(30)26-16-11-23-20(24-12-16)14-5-6-14/h10-14,17,19H,5-9H2,1-4H3,(H,26,30)/t17-,19+/m0/s1
InChIKeyGOHXDNLGRBIDMB-PKOBYXMFSA-N
MW426.52 g/mol
LogP2.52
Rot. Bonds7

About (2S,3S)-1-tert-butyl-N-(2-cyclopropylpyrimidin-5-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide

(2S,3S)-1-tert-butyl-N-(2-cyclopropylpyrimidin-5-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 100639610) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is (2S,3S)-1-tert-butyl-N-(2-cyclopropylpyrimidin-5-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-tert-butyl-N-(2-cyclopropylpyrimidin-5-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID100639610
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name(2S,3S)-1-tert-butyl-N-(2-cyclopropylpyrimidin-5-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOCCn1cc([C@@H]2[C@@H](C(=O)Nc3cnc(C4CC4)nc3)CC(=O)N2C(C)(C)C)cn1
InChIInChI=1S/C22H30N6O3/c1-22(2,3)28-18(29)9-17(19(28)15-10-25-27(13-15)7-8-31-4)21(30)26-16-11-23-20(24-12-16)14-5-6-14/h10-14,17,19H,5-9H2,1-4H3,(H,26,30)/t17-,19+/m0/s1
InChIKeyGOHXDNLGRBIDMB-PKOBYXMFSA-N
XLogP2.52
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2R,3R)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxylate
CID 99963832
(2S,3S)-1-tert-butyl-N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide
CID 124863720
methyl 4-[[(2S,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carbonyl]amino]butanoate
CID 124844276
N-[[(2R,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methyl]-3-methylbutanamide
CID 128966523
N-[[(2R,3S)-1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidin-3-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 128994607
1-tert-butyl-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carbonitrile
CID 122360032
4-cyclopropyl-1-(2-methoxyethyl)pyrazole
CID 170573805
(4S,5R)-1-tert-butyl-5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-[[[(1S)-1-phenylpropyl]amino]methyl]pyrrolidin-2-one
CID 129324792
2-amino-N-[1-(2-methoxyethyl)pyrazol-4-yl]cyclohexane-1-carboxamide
CID 64824534
3-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1-methylpyrrolidine-2,5-dione
CID 54962543
(2S,3S)-1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxo-N-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrrolidine-3-carboxamide
CID 124864432
(2S)-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyrrolidine-2-carboxamide
CID 61179722

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-tert-butyl-N-(2-cyclopropylpyrimidin-5-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-tert-butyl-N-(2-cyclopropylpyrimidin-5-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide (CID 100639610) is (2S,3S)-1-tert-butyl-N-(2-cyclopropylpyrimidin-5-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-tert-butyl-N-(2-cyclopropylpyrimidin-5-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-tert-butyl-N-(2-cyclopropylpyrimidin-5-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide is COCCn1cc([C@@H]2[C@@H](C(=O)Nc3cnc(C4CC4)nc3)CC(=O)N2C(C)(C)C)cn1.
What is the InChIKey of (2S,3S)-1-tert-butyl-N-(2-cyclopropylpyrimidin-5-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GOHXDNLGRBIDMB-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-22(2,3)28-18(29)9-17(19(28)15-10-25-27(13-15)7-8-31-4)21(30)26-16-11-23-20(24-12-16)14-5-6-14/h10-14,17,19H,5-9H2,1-4H3,(H,26,30)/t17-,19+/m0/s1.
What are the key properties of (2S,3S)-1-tert-butyl-N-(2-cyclopropylpyrimidin-5-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide?
(2S,3S)-1-tert-butyl-N-(2-cyclopropylpyrimidin-5-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-tert-butyl-N-(2-cyclopropylpyrimidin-5-yl)-2-[1-(2-methoxyethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 100639610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).