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

C29H29F2N7O4 — CID 122620693

IUPAC2-[4-(difluoromethoxy)-3-[[6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]acetonitrile
SMILESCC1CN(C(=O)CO)CCN1c1ncc(-c2ccc3c(=O)n(C)n(Cc4cc(CC#N)ccc4OC(F)F)c3c2)cn1
InChIInChI=1S/C29H29F2N7O4/c1-18-15-36(26(40)17-39)9-10-37(18)29-33-13-22(14-34-29)20-4-5-23-24(12-20)38(35(2)27(23)41)16-21-11-19(7-8-32)3-6-25(21)42-28(30)31/h3-6,11-14,18,28,39H,7,9-10,15-17H2,1-2H3
InChIKeyRGAYIYWFULMESX-UHFFFAOYSA-N
MW577.59 g/mol
LogP2.54
Rot. Bonds8

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

2-[4-(difluoromethoxy)-3-[[6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]acetonitrile (PubChem CID 122620693) has the molecular formula C29H29F2N7O4 and a molecular weight of 577.59 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)-3-[[6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)-3-[[6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]acetonitrile
PubChem CID122620693
Molecular FormulaC29H29F2N7O4
Molecular Weight577.59 g/mol
Exact Mass577.22
IUPAC Name2-[4-(difluoromethoxy)-3-[[6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]acetonitrile
SMILESCC1CN(C(=O)CO)CCN1c1ncc(-c2ccc3c(=O)n(C)n(Cc4cc(CC#N)ccc4OC(F)F)c3c2)cn1
InChIInChI=1S/C29H29F2N7O4/c1-18-15-36(26(40)17-39)9-10-37(18)29-33-13-22(14-34-29)20-4-5-23-24(12-20)38(35(2)27(23)41)16-21-11-19(7-8-32)3-6-25(21)42-28(30)31/h3-6,11-14,18,28,39H,7,9-10,15-17H2,1-2H3
InChIKeyRGAYIYWFULMESX-UHFFFAOYSA-N
XLogP2.54
TPSA129.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.59
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)-3-[[6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]acetonitrile?
The IUPAC name of 2-[4-(difluoromethoxy)-3-[[6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]acetonitrile (CID 122620693) is 2-[4-(difluoromethoxy)-3-[[6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(difluoromethoxy)-3-[[6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-(difluoromethoxy)-3-[[6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]acetonitrile is CC1CN(C(=O)CO)CCN1c1ncc(-c2ccc3c(=O)n(C)n(Cc4cc(CC#N)ccc4OC(F)F)c3c2)cn1.
What is the InChIKey of 2-[4-(difluoromethoxy)-3-[[6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]acetonitrile?
The InChIKey is RGAYIYWFULMESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O4/c1-18-15-36(26(40)17-39)9-10-37(18)29-33-13-22(14-34-29)20-4-5-23-24(12-20)38(35(2)27(23)41)16-21-11-19(7-8-32)3-6-25(21)42-28(30)31/h3-6,11-14,18,28,39H,7,9-10,15-17H2,1-2H3.
What are the key properties of 2-[4-(difluoromethoxy)-3-[[6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]acetonitrile?
2-[4-(difluoromethoxy)-3-[[6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]acetonitrile has a molecular weight of 577.59 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)-3-[[6-[2-[4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-3-oxoindazol-1-yl]methyl]phenyl]acetonitrile is sourced from PubChem (CID 122620693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).