N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide

C27H27ClF2N4O3 — CID 121248060

IUPACN-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide
SMILESCC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1cccc(Cl)c1
InChIInChI=1S/C27H27ClF2N4O3/c1-16(2)24(32-26(36)27(3,29)30)25(17-6-5-7-19(28)12-17)37-21-9-10-22-18(13-21)14-31-34(22)20-8-11-23(35)33(4)15-20/h5-16,24-25H,1-4H3,(H,32,36)/t24-,25+/m0/s1
InChIKeyGKXKDDYZHCNTKR-LOSJGSFVSA-N
MW528.99 g/mol
LogP5.29
Rot. Bonds8

About N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide

N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide (PubChem CID 121248060) has the molecular formula C27H27ClF2N4O3 and a molecular weight of 528.99 g/mol. Its IUPAC name is N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide
PubChem CID121248060
Molecular FormulaC27H27ClF2N4O3
Molecular Weight528.99 g/mol
Exact Mass528.17
IUPAC NameN-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide
SMILESCC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1cccc(Cl)c1
InChIInChI=1S/C27H27ClF2N4O3/c1-16(2)24(32-26(36)27(3,29)30)25(17-6-5-7-19(28)12-17)37-21-9-10-22-18(13-21)14-31-34(22)20-8-11-23(35)33(4)15-20/h5-16,24-25H,1-4H3,(H,32,36)/t24-,25+/m0/s1
InChIKeyGKXKDDYZHCNTKR-LOSJGSFVSA-N
XLogP5.29
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.99
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide?
The IUPAC name of N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide (CID 121248060) is N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide?
The canonical SMILES for N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide is CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1cccc(Cl)c1.
What is the InChIKey of N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide?
The InChIKey is GKXKDDYZHCNTKR-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H27ClF2N4O3/c1-16(2)24(32-26(36)27(3,29)30)25(17-6-5-7-19(28)12-17)37-21-9-10-22-18(13-21)14-31-34(22)20-8-11-23(35)33(4)15-20/h5-16,24-25H,1-4H3,(H,32,36)/t24-,25+/m0/s1.
What are the key properties of N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide?
N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide has a molecular weight of 528.99 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-(3-chlorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 121248060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).