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

C27H26F4N4O3 — CID 121248207

IUPACN-[(1R,2S)-1-(3,5-difluorophenyl)-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)c1cc(F)cc(F)c1
InChIInChI=1S/C27H26F4N4O3/c1-15(2)24(33-26(37)27(3,30)31)25(16-9-18(28)12-19(29)10-16)38-21-6-7-22-17(11-21)13-32-35(22)20-5-8-23(36)34(4)14-20/h5-15,24-25H,1-4H3,(H,33,37)/t24-,25+/m0/s1
InChIKeyROGXRBIZXSSLJN-LOSJGSFVSA-N
MW530.52 g/mol
LogP4.92
Rot. Bonds8

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

N-[(1R,2S)-1-(3,5-difluorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide (PubChem CID 121248207) has the molecular formula C27H26F4N4O3 and a molecular weight of 530.52 g/mol. Its IUPAC name is N-[(1R,2S)-1-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide
PubChem CID121248207
Molecular FormulaC27H26F4N4O3
Molecular Weight530.52 g/mol
Exact Mass530.19
IUPAC NameN-[(1R,2S)-1-(3,5-difluorophenyl)-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)c1cc(F)cc(F)c1
InChIInChI=1S/C27H26F4N4O3/c1-15(2)24(33-26(37)27(3,30)31)25(16-9-18(28)12-19(29)10-16)38-21-6-7-22-17(11-21)13-32-35(22)20-5-8-23(36)34(4)14-20/h5-15,24-25H,1-4H3,(H,33,37)/t24-,25+/m0/s1
InChIKeyROGXRBIZXSSLJN-LOSJGSFVSA-N
XLogP4.92
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.52
LogP ≤ 54.92
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-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide (CID 121248207) is N-[(1R,2S)-1-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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)c1cc(F)cc(F)c1.
What is the InChIKey of N-[(1R,2S)-1-(3,5-difluorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide?
The InChIKey is ROGXRBIZXSSLJN-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H26F4N4O3/c1-15(2)24(33-26(37)27(3,30)31)25(16-9-18(28)12-19(29)10-16)38-21-6-7-22-17(11-21)13-32-35(22)20-5-8-23(36)34(4)14-20/h5-15,24-25H,1-4H3,(H,33,37)/t24-,25+/m0/s1.
What are the key properties of N-[(1R,2S)-1-(3,5-difluorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide?
N-[(1R,2S)-1-(3,5-difluorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide has a molecular weight of 530.52 g/mol, XLogP of 4.92, 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-(3,5-difluorophenyl)-3-methyl-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]oxybutan-2-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 121248207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).