(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

C23H26F2N6O4S — CID 54581924

IUPAC(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCNc1nc([C@H]2CC(F)(F)CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIInChI=1S/C23H26F2N6O4S/c1-13(14-4-6-15(7-5-14)31-9-3-8-27-31)28-20(34)18(32)19(33)21(35)30-12-23(24,25)10-17(30)16-11-36-22(26-2)29-16/h3-9,11,13,17-19,32-33H,10,12H2,1-2H3,(H,26,29)(H,28,34)/t13-,17-,18-,19-/m1/s1
InChIKeyZFHLPUYUQKYDTJ-BYNBJNPRSA-N
MW520.56 g/mol
LogP1.88
Rot. Bonds8

About (2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 54581924) has the molecular formula C23H26F2N6O4S and a molecular weight of 520.56 g/mol. Its IUPAC name is (2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
PubChem CID54581924
Molecular FormulaC23H26F2N6O4S
Molecular Weight520.56 g/mol
Exact Mass520.17
IUPAC Name(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCNc1nc([C@H]2CC(F)(F)CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIInChI=1S/C23H26F2N6O4S/c1-13(14-4-6-15(7-5-14)31-9-3-8-27-31)28-20(34)18(32)19(33)21(35)30-12-23(24,25)10-17(30)16-11-36-22(26-2)29-16/h3-9,11,13,17-19,32-33H,10,12H2,1-2H3,(H,26,29)(H,28,34)/t13-,17-,18-,19-/m1/s1
InChIKeyZFHLPUYUQKYDTJ-BYNBJNPRSA-N
XLogP1.88
TPSA132.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The IUPAC name of (2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 54581924) is (2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.
What is the SMILES notation for (2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The canonical SMILES for (2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is CNc1nc([C@H]2CC(F)(F)CN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1.
What is the InChIKey of (2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The InChIKey is ZFHLPUYUQKYDTJ-BYNBJNPRSA-N. The full InChI is InChI=1S/C23H26F2N6O4S/c1-13(14-4-6-15(7-5-14)31-9-3-8-27-31)28-20(34)18(32)19(33)21(35)30-12-23(24,25)10-17(30)16-11-36-22(26-2)29-16/h3-9,11,13,17-19,32-33H,10,12H2,1-2H3,(H,26,29)(H,28,34)/t13-,17-,18-,19-/m1/s1.
What are the key properties of (2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
(2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 520.56 g/mol, XLogP of 1.88, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[(2R)-4,4-difluoro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 54581924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).