1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C28H22F2N6O5 — CID 135221640

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4oc(=O)[nH]c4c3)c2F)c2ccccc12
InChIInChI=1S/C28H22F2N6O5/c29-15-11-21(35(12-15)23(37)13-36-20-7-2-1-4-17(20)25(34-36)26(31)38)27(39)32-18-6-3-5-16(24(18)30)14-8-9-22-19(10-14)33-28(40)41-22/h1-10,15,21H,11-13H2,(H2,31,38)(H,32,39)(H,33,40)/t15-,21+/m1/s1
InChIKeyZKYPFWHLHULWFN-VFNWGFHPSA-N
MW560.52 g/mol
LogP2.95
Rot. Bonds6

About 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 135221640) has the molecular formula C28H22F2N6O5 and a molecular weight of 560.52 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID135221640
Molecular FormulaC28H22F2N6O5
Molecular Weight560.52 g/mol
Exact Mass560.16
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4oc(=O)[nH]c4c3)c2F)c2ccccc12
InChIInChI=1S/C28H22F2N6O5/c29-15-11-21(35(12-15)23(37)13-36-20-7-2-1-4-17(20)25(34-36)26(31)38)27(39)32-18-6-3-5-16(24(18)30)14-8-9-22-19(10-14)33-28(40)41-22/h1-10,15,21H,11-13H2,(H2,31,38)(H,32,39)(H,33,40)/t15-,21+/m1/s1
InChIKeyZKYPFWHLHULWFN-VFNWGFHPSA-N
XLogP2.95
TPSA156.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.52
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 135221640) is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4oc(=O)[nH]c4c3)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is ZKYPFWHLHULWFN-VFNWGFHPSA-N. The full InChI is InChI=1S/C28H22F2N6O5/c29-15-11-21(35(12-15)23(37)13-36-20-7-2-1-4-17(20)25(34-36)26(31)38)27(39)32-18-6-3-5-16(24(18)30)14-8-9-22-19(10-14)33-28(40)41-22/h1-10,15,21H,11-13H2,(H2,31,38)(H,32,39)(H,33,40)/t15-,21+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 560.52 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 135221640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).