N-[(1R,2S)-1-(2,3-dihydro-1-benzofuran-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide

C27H24F3N3O3 — CID 44515373

IUPACN-[(1R,2S)-1-(2,3-dihydro-1-benzofuran-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc2c(c1)OCC2
InChIInChI=1S/C27H24F3N3O3/c1-16(32-26(34)27(2,29)30)25(18-4-3-17-11-12-35-24(17)14-18)36-22-9-10-23-19(13-22)15-31-33(23)21-7-5-20(28)6-8-21/h3-10,13-16,25H,11-12H2,1-2H3,(H,32,34)/t16-,25-/m0/s1
InChIKeyOLZWUYBINLEAPW-LMKMVOKYSA-N
MW495.50 g/mol
LogP5.38
Rot. Bonds7

About N-[(1R,2S)-1-(2,3-dihydro-1-benzofuran-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide

N-[(1R,2S)-1-(2,3-dihydro-1-benzofuran-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide (PubChem CID 44515373) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is N-[(1R,2S)-1-(2,3-dihydro-1-benzofuran-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-(2,3-dihydro-1-benzofuran-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide
PubChem CID44515373
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC NameN-[(1R,2S)-1-(2,3-dihydro-1-benzofuran-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc2c(c1)OCC2
InChIInChI=1S/C27H24F3N3O3/c1-16(32-26(34)27(2,29)30)25(18-4-3-17-11-12-35-24(17)14-18)36-22-9-10-23-19(13-22)15-31-33(23)21-7-5-20(28)6-8-21/h3-10,13-16,25H,11-12H2,1-2H3,(H,32,34)/t16-,25-/m0/s1
InChIKeyOLZWUYBINLEAPW-LMKMVOKYSA-N
XLogP5.38
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(2,3-dihydro-1-benzofuran-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide?
The IUPAC name of N-[(1R,2S)-1-(2,3-dihydro-1-benzofuran-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide (CID 44515373) is N-[(1R,2S)-1-(2,3-dihydro-1-benzofuran-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[(1R,2S)-1-(2,3-dihydro-1-benzofuran-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide?
The canonical SMILES for N-[(1R,2S)-1-(2,3-dihydro-1-benzofuran-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide is C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc2c(c1)OCC2.
What is the InChIKey of N-[(1R,2S)-1-(2,3-dihydro-1-benzofuran-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide?
The InChIKey is OLZWUYBINLEAPW-LMKMVOKYSA-N. The full InChI is InChI=1S/C27H24F3N3O3/c1-16(32-26(34)27(2,29)30)25(18-4-3-17-11-12-35-24(17)14-18)36-22-9-10-23-19(13-22)15-31-33(23)21-7-5-20(28)6-8-21/h3-10,13-16,25H,11-12H2,1-2H3,(H,32,34)/t16-,25-/m0/s1.
What are the key properties of N-[(1R,2S)-1-(2,3-dihydro-1-benzofuran-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide?
N-[(1R,2S)-1-(2,3-dihydro-1-benzofuran-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide has a molecular weight of 495.50 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-(2,3-dihydro-1-benzofuran-6-yl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 44515373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).