6-[[(2S)-4,4-difluoro-1-hydroxypentan-2-yl]amino]-4-[1-[(2,6-difluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile;ethane;molecular hydrogen

C26H28F4N6O2 — CID 177004034

IUPAC6-[[(2S)-4,4-difluoro-1-hydroxypentan-2-yl]amino]-4-[1-[(2,6-difluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile;ethane;molecular hydrogen
SMILESCC.CC(F)(F)C[C@@H](CO)Nc1cc(-n2ccc3c(cnn3Cc3c(F)cccc3F)c2=O)c(C#N)cn1.[H][H]
InChIInChI=1S/C24H20F4N6O2.C2H6.H2/c1-24(27,28)8-15(13-35)32-22-7-21(14(9-29)10-30-22)33-6-5-20-16(23(33)36)11-31-34(20)12-17-18(25)3-2-4-19(17)26;1-2;/h2-7,10-11,15,35H,8,12-13H2,1H3,(H,30,32);1-2H3;1H/t15-;;/m0../s1
InChIKeyUYXMFGQNRHCJOP-CKUXDGONSA-N
MW532.54 g/mol
LogP4.87
Rot. Bonds8

About 6-[[(2S)-4,4-difluoro-1-hydroxypentan-2-yl]amino]-4-[1-[(2,6-difluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile;ethane;molecular hydrogen

6-[[(2S)-4,4-difluoro-1-hydroxypentan-2-yl]amino]-4-[1-[(2,6-difluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile;ethane;molecular hydrogen (PubChem CID 177004034) has the molecular formula C26H28F4N6O2 and a molecular weight of 532.54 g/mol. Its IUPAC name is 6-[[(2S)-4,4-difluoro-1-hydroxypentan-2-yl]amino]-4-[1-[(2,6-difluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile;ethane;molecular hydrogen.

Molecular Properties

Compound Name6-[[(2S)-4,4-difluoro-1-hydroxypentan-2-yl]amino]-4-[1-[(2,6-difluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile;ethane;molecular hydrogen
PubChem CID177004034
Molecular FormulaC26H28F4N6O2
Molecular Weight532.54 g/mol
Exact Mass532.22
IUPAC Name6-[[(2S)-4,4-difluoro-1-hydroxypentan-2-yl]amino]-4-[1-[(2,6-difluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile;ethane;molecular hydrogen
SMILESCC.CC(F)(F)C[C@@H](CO)Nc1cc(-n2ccc3c(cnn3Cc3c(F)cccc3F)c2=O)c(C#N)cn1.[H][H]
InChIInChI=1S/C24H20F4N6O2.C2H6.H2/c1-24(27,28)8-15(13-35)32-22-7-21(14(9-29)10-30-22)33-6-5-20-16(23(33)36)11-31-34(20)12-17-18(25)3-2-4-19(17)26;1-2;/h2-7,10-11,15,35H,8,12-13H2,1H3,(H,30,32);1-2H3;1H/t15-;;/m0../s1
InChIKeyUYXMFGQNRHCJOP-CKUXDGONSA-N
XLogP4.87
TPSA108.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[(2S)-4,4-difluoro-1-hydroxypentan-2-yl]amino]-4-[1-[(2,6-difluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile;ethane;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-4,4-difluoro-1-hydroxypentan-2-yl]amino]-4-[1-[(2,6-difluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile;ethane;molecular hydrogen?
The IUPAC name of 6-[[(2S)-4,4-difluoro-1-hydroxypentan-2-yl]amino]-4-[1-[(2,6-difluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile;ethane;molecular hydrogen (CID 177004034) is 6-[[(2S)-4,4-difluoro-1-hydroxypentan-2-yl]amino]-4-[1-[(2,6-difluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile;ethane;molecular hydrogen.
What is the SMILES notation for 6-[[(2S)-4,4-difluoro-1-hydroxypentan-2-yl]amino]-4-[1-[(2,6-difluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile;ethane;molecular hydrogen?
The canonical SMILES for 6-[[(2S)-4,4-difluoro-1-hydroxypentan-2-yl]amino]-4-[1-[(2,6-difluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile;ethane;molecular hydrogen is CC.CC(F)(F)C[C@@H](CO)Nc1cc(-n2ccc3c(cnn3Cc3c(F)cccc3F)c2=O)c(C#N)cn1.[H][H].
What is the InChIKey of 6-[[(2S)-4,4-difluoro-1-hydroxypentan-2-yl]amino]-4-[1-[(2,6-difluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile;ethane;molecular hydrogen?
The InChIKey is UYXMFGQNRHCJOP-CKUXDGONSA-N. The full InChI is InChI=1S/C24H20F4N6O2.C2H6.H2/c1-24(27,28)8-15(13-35)32-22-7-21(14(9-29)10-30-22)33-6-5-20-16(23(33)36)11-31-34(20)12-17-18(25)3-2-4-19(17)26;1-2;/h2-7,10-11,15,35H,8,12-13H2,1H3,(H,30,32);1-2H3;1H/t15-;;/m0../s1.
What are the key properties of 6-[[(2S)-4,4-difluoro-1-hydroxypentan-2-yl]amino]-4-[1-[(2,6-difluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile;ethane;molecular hydrogen?
6-[[(2S)-4,4-difluoro-1-hydroxypentan-2-yl]amino]-4-[1-[(2,6-difluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile;ethane;molecular hydrogen has a molecular weight of 532.54 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-4,4-difluoro-1-hydroxypentan-2-yl]amino]-4-[1-[(2,6-difluorophenyl)methyl]-4-oxopyrazolo[4,5-c]pyridin-5-yl]pyridine-3-carbonitrile;ethane;molecular hydrogen is sourced from PubChem (CID 177004034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).