(2R,3R)-4-(4,5-difluoro-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

C26H26F2N4O4 — CID 143154004

IUPAC(2R,3R)-4-(4,5-difluoro-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESC[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CC2Cc3cc(F)c(F)cc3C1C2)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C26H26F2N4O4/c1-14(16-3-5-18(6-4-16)32-8-2-7-29-32)30-25(35)23(33)24(34)26(36)31-13-15-9-17-11-20(27)21(28)12-19(17)22(31)10-15/h2-8,11-12,14-15,22-24,33-34H,9-10,13H2,1H3,(H,30,35)/t14-,15?,22?,23-,24-/m1/s1
InChIKeyKUZSXXKYMMVRFT-QUAZCBDOSA-N
MW496.51 g/mol
LogP2.20
Rot. Bonds6

About (2R,3R)-4-(4,5-difluoro-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

(2R,3R)-4-(4,5-difluoro-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 143154004) has the molecular formula C26H26F2N4O4 and a molecular weight of 496.51 g/mol. Its IUPAC name is (2R,3R)-4-(4,5-difluoro-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-4-(4,5-difluoro-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
PubChem CID143154004
Molecular FormulaC26H26F2N4O4
Molecular Weight496.51 g/mol
Exact Mass496.19
IUPAC Name(2R,3R)-4-(4,5-difluoro-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESC[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CC2Cc3cc(F)c(F)cc3C1C2)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C26H26F2N4O4/c1-14(16-3-5-18(6-4-16)32-8-2-7-29-32)30-25(35)23(33)24(34)26(36)31-13-15-9-17-11-20(27)21(28)12-19(17)22(31)10-15/h2-8,11-12,14-15,22-24,33-34H,9-10,13H2,1H3,(H,30,35)/t14-,15?,22?,23-,24-/m1/s1
InChIKeyKUZSXXKYMMVRFT-QUAZCBDOSA-N
XLogP2.20
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-4-(4,5-difluoro-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-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-(4,5-difluoro-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The IUPAC name of (2R,3R)-4-(4,5-difluoro-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 143154004) is (2R,3R)-4-(4,5-difluoro-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.
What is the SMILES notation for (2R,3R)-4-(4,5-difluoro-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The canonical SMILES for (2R,3R)-4-(4,5-difluoro-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CC2Cc3cc(F)c(F)cc3C1C2)c1ccc(-n2cccn2)cc1.
What is the InChIKey of (2R,3R)-4-(4,5-difluoro-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The InChIKey is KUZSXXKYMMVRFT-QUAZCBDOSA-N. The full InChI is InChI=1S/C26H26F2N4O4/c1-14(16-3-5-18(6-4-16)32-8-2-7-29-32)30-25(35)23(33)24(34)26(36)31-13-15-9-17-11-20(27)21(28)12-19(17)22(31)10-15/h2-8,11-12,14-15,22-24,33-34H,9-10,13H2,1H3,(H,30,35)/t14-,15?,22?,23-,24-/m1/s1.
What are the key properties of (2R,3R)-4-(4,5-difluoro-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
(2R,3R)-4-(4,5-difluoro-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 496.51 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-(4,5-difluoro-11-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 143154004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).