N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-6-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide

C25H20F4N6O2 — CID 156574143

IUPACN-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-6-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc3nncn3c2)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C25H20F4N6O2/c1-14(32-24(36)25(2,28)29)23(15-7-17(26)10-18(27)8-15)37-20-4-5-21-16(9-20)11-31-35(21)19-3-6-22-33-30-13-34(22)12-19/h3-14,23H,1-2H3,(H,32,36)/t14-,23-/m0/s1
InChIKeyADSMVTGYTNOHRQ-PSLXWICFSA-N
MW512.47 g/mol
LogP4.63
Rot. Bonds7

About N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-6-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide

N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-6-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide (PubChem CID 156574143) has the molecular formula C25H20F4N6O2 and a molecular weight of 512.47 g/mol. Its IUPAC name is N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-6-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-6-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide
PubChem CID156574143
Molecular FormulaC25H20F4N6O2
Molecular Weight512.47 g/mol
Exact Mass512.16
IUPAC NameN-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-6-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc3nncn3c2)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C25H20F4N6O2/c1-14(32-24(36)25(2,28)29)23(15-7-17(26)10-18(27)8-15)37-20-4-5-21-16(9-20)11-31-35(21)19-3-6-22-33-30-13-34(22)12-19/h3-14,23H,1-2H3,(H,32,36)/t14-,23-/m0/s1
InChIKeyADSMVTGYTNOHRQ-PSLXWICFSA-N
XLogP4.63
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-6-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide?
The IUPAC name of N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-6-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide (CID 156574143) is N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-6-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-6-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide?
The canonical SMILES for N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-6-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide is C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc3nncn3c2)c1)c1cc(F)cc(F)c1.
What is the InChIKey of N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-6-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide?
The InChIKey is ADSMVTGYTNOHRQ-PSLXWICFSA-N. The full InChI is InChI=1S/C25H20F4N6O2/c1-14(32-24(36)25(2,28)29)23(15-7-17(26)10-18(27)8-15)37-20-4-5-21-16(9-20)11-31-35(21)19-3-6-22-33-30-13-34(22)12-19/h3-14,23H,1-2H3,(H,32,36)/t14-,23-/m0/s1.
What are the key properties of N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-6-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide?
N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-6-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide has a molecular weight of 512.47 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-([1,2,4]triazolo[4,3-a]pyridin-6-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 156574143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).