1-[2-[(2R,4S)-4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]cyclopentyl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C28H21F4N7O4 — CID 138626508

IUPAC1-[2-[(2R,4S)-4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]cyclopentyl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)C2C[C@H](F)C[C@H]2C(=O)Nc2noc3cc(C(F)(F)F)ccc23)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C28H21F4N7O4/c29-16-9-18(19(10-16)27(42)36-26-17-3-2-15(28(30,31)32)8-23(17)43-38-26)22(40)12-39-21-4-1-13(14-5-6-34-35-11-14)7-20(21)24(37-39)25(33)41/h1-8,11,16,18-19H,9-10,12H2,(H2,33,41)(H,36,38,42)/t16-,18?,19+/m0/s1
InChIKeySKJAGBIVVSFKCY-DDPXNHEPSA-N
MW595.51 g/mol
LogP4.32
Rot. Bonds7

About 1-[2-[(2R,4S)-4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]cyclopentyl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[(2R,4S)-4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]cyclopentyl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 138626508) has the molecular formula C28H21F4N7O4 and a molecular weight of 595.51 g/mol. Its IUPAC name is 1-[2-[(2R,4S)-4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]cyclopentyl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2R,4S)-4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]cyclopentyl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID138626508
Molecular FormulaC28H21F4N7O4
Molecular Weight595.51 g/mol
Exact Mass595.16
IUPAC Name1-[2-[(2R,4S)-4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]cyclopentyl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)C2C[C@H](F)C[C@H]2C(=O)Nc2noc3cc(C(F)(F)F)ccc23)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C28H21F4N7O4/c29-16-9-18(19(10-16)27(42)36-26-17-3-2-15(28(30,31)32)8-23(17)43-38-26)22(40)12-39-21-4-1-13(14-5-6-34-35-11-14)7-20(21)24(37-39)25(33)41/h1-8,11,16,18-19H,9-10,12H2,(H2,33,41)(H,36,38,42)/t16-,18?,19+/m0/s1
InChIKeySKJAGBIVVSFKCY-DDPXNHEPSA-N
XLogP4.32
TPSA158.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.51
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,4S)-4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]cyclopentyl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(2R,4S)-4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]cyclopentyl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 138626508) is 1-[2-[(2R,4S)-4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]cyclopentyl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2R,4S)-4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]cyclopentyl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2R,4S)-4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]cyclopentyl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)C2C[C@H](F)C[C@H]2C(=O)Nc2noc3cc(C(F)(F)F)ccc23)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-[(2R,4S)-4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]cyclopentyl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is SKJAGBIVVSFKCY-DDPXNHEPSA-N. The full InChI is InChI=1S/C28H21F4N7O4/c29-16-9-18(19(10-16)27(42)36-26-17-3-2-15(28(30,31)32)8-23(17)43-38-26)22(40)12-39-21-4-1-13(14-5-6-34-35-11-14)7-20(21)24(37-39)25(33)41/h1-8,11,16,18-19H,9-10,12H2,(H2,33,41)(H,36,38,42)/t16-,18?,19+/m0/s1.
What are the key properties of 1-[2-[(2R,4S)-4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]cyclopentyl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[(2R,4S)-4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]cyclopentyl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 595.51 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,4S)-4-fluoro-2-[[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]carbamoyl]cyclopentyl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 138626508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).