2-[3-[[6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]acetonitrile

C29H29F2N7O3 — CID 122620287

IUPAC2-[3-[[6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]acetonitrile
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(CC#N)ccc5OC(F)F)c4c3)cn2)C[C@H]1C
InChIInChI=1S/C29H29F2N7O3/c1-18-16-36(10-11-37(18)19(2)39)29-33-14-23(15-34-29)21-5-6-24-25(13-21)38(35(3)27(24)40)17-22-12-20(8-9-32)4-7-26(22)41-28(30)31/h4-7,12-15,18,28H,8,10-11,16-17H2,1-3H3/t18-/m1/s1
InChIKeyNDDJXTGPWBCFKE-GOSISDBHSA-N
MW561.59 g/mol
LogP3.57
Rot. Bonds7

About 2-[3-[[6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]acetonitrile

2-[3-[[6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]acetonitrile (PubChem CID 122620287) has the molecular formula C29H29F2N7O3 and a molecular weight of 561.59 g/mol. Its IUPAC name is 2-[3-[[6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[[6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]acetonitrile
PubChem CID122620287
Molecular FormulaC29H29F2N7O3
Molecular Weight561.59 g/mol
Exact Mass561.23
IUPAC Name2-[3-[[6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]acetonitrile
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(CC#N)ccc5OC(F)F)c4c3)cn2)C[C@H]1C
InChIInChI=1S/C29H29F2N7O3/c1-18-16-36(10-11-37(18)19(2)39)29-33-14-23(15-34-29)21-5-6-24-25(13-21)38(35(3)27(24)40)17-22-12-20(8-9-32)4-7-26(22)41-28(30)31/h4-7,12-15,18,28H,8,10-11,16-17H2,1-3H3/t18-/m1/s1
InChIKeyNDDJXTGPWBCFKE-GOSISDBHSA-N
XLogP3.57
TPSA109.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.59
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[3-[[6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[3-[[6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]acetonitrile (CID 122620287) is 2-[3-[[6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[[6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[3-[[6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]acetonitrile is CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(CC#N)ccc5OC(F)F)c4c3)cn2)C[C@H]1C.
What is the InChIKey of 2-[3-[[6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]acetonitrile?
The InChIKey is NDDJXTGPWBCFKE-GOSISDBHSA-N. The full InChI is InChI=1S/C29H29F2N7O3/c1-18-16-36(10-11-37(18)19(2)39)29-33-14-23(15-34-29)21-5-6-24-25(13-21)38(35(3)27(24)40)17-22-12-20(8-9-32)4-7-26(22)41-28(30)31/h4-7,12-15,18,28H,8,10-11,16-17H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-[3-[[6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]acetonitrile?
2-[3-[[6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]acetonitrile has a molecular weight of 561.59 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]-4-(difluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 122620287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).