2,2-difluoro-1-[1-methyl-5-[[4-[3-methyl-4-(1,2-oxazolidin-2-ylmethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]ethanone

C23H23F2N7O2 — CID 144835839

IUPAC2,2-difluoro-1-[1-methyl-5-[[4-[3-methyl-4-(1,2-oxazolidin-2-ylmethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]ethanone
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(C(=O)C(F)F)cn4C)n2)cc1CN1CCCO1
InChIInChI=1S/C23H23F2N7O2/c1-14-15(11-31-8-3-9-34-31)12-32(29-14)20-6-7-26-23(28-20)27-16-4-5-19-17(10-16)18(13-30(19)2)21(33)22(24)25/h4-7,10,12-13,22H,3,8-9,11H2,1-2H3,(H,26,27,28)
InChIKeyDVNDQLMMOBMVBF-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.79
Rot. Bonds7

About 2,2-difluoro-1-[1-methyl-5-[[4-[3-methyl-4-(1,2-oxazolidin-2-ylmethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]ethanone

2,2-difluoro-1-[1-methyl-5-[[4-[3-methyl-4-(1,2-oxazolidin-2-ylmethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]ethanone (PubChem CID 144835839) has the molecular formula C23H23F2N7O2 and a molecular weight of 467.48 g/mol. Its IUPAC name is 2,2-difluoro-1-[1-methyl-5-[[4-[3-methyl-4-(1,2-oxazolidin-2-ylmethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[1-methyl-5-[[4-[3-methyl-4-(1,2-oxazolidin-2-ylmethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]ethanone
PubChem CID144835839
Molecular FormulaC23H23F2N7O2
Molecular Weight467.48 g/mol
Exact Mass467.19
IUPAC Name2,2-difluoro-1-[1-methyl-5-[[4-[3-methyl-4-(1,2-oxazolidin-2-ylmethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]ethanone
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(C(=O)C(F)F)cn4C)n2)cc1CN1CCCO1
InChIInChI=1S/C23H23F2N7O2/c1-14-15(11-31-8-3-9-34-31)12-32(29-14)20-6-7-26-23(28-20)27-16-4-5-19-17(10-16)18(13-30(19)2)21(33)22(24)25/h4-7,10,12-13,22H,3,8-9,11H2,1-2H3,(H,26,27,28)
InChIKeyDVNDQLMMOBMVBF-UHFFFAOYSA-N
XLogP3.79
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2,2-difluoro-1-[1-methyl-5-[[4-[3-methyl-4-(1,2-oxazolidin-2-ylmethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[1-methyl-5-[[4-[3-methyl-4-(1,2-oxazolidin-2-ylmethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]ethanone?
The IUPAC name of 2,2-difluoro-1-[1-methyl-5-[[4-[3-methyl-4-(1,2-oxazolidin-2-ylmethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]ethanone (CID 144835839) is 2,2-difluoro-1-[1-methyl-5-[[4-[3-methyl-4-(1,2-oxazolidin-2-ylmethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]ethanone.
What is the SMILES notation for 2,2-difluoro-1-[1-methyl-5-[[4-[3-methyl-4-(1,2-oxazolidin-2-ylmethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]ethanone?
The canonical SMILES for 2,2-difluoro-1-[1-methyl-5-[[4-[3-methyl-4-(1,2-oxazolidin-2-ylmethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]ethanone is Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C(=O)C(F)F)cn4C)n2)cc1CN1CCCO1.
What is the InChIKey of 2,2-difluoro-1-[1-methyl-5-[[4-[3-methyl-4-(1,2-oxazolidin-2-ylmethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]ethanone?
The InChIKey is DVNDQLMMOBMVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O2/c1-14-15(11-31-8-3-9-34-31)12-32(29-14)20-6-7-26-23(28-20)27-16-4-5-19-17(10-16)18(13-30(19)2)21(33)22(24)25/h4-7,10,12-13,22H,3,8-9,11H2,1-2H3,(H,26,27,28).
What are the key properties of 2,2-difluoro-1-[1-methyl-5-[[4-[3-methyl-4-(1,2-oxazolidin-2-ylmethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]ethanone?
2,2-difluoro-1-[1-methyl-5-[[4-[3-methyl-4-(1,2-oxazolidin-2-ylmethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]ethanone has a molecular weight of 467.48 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[1-methyl-5-[[4-[3-methyl-4-(1,2-oxazolidin-2-ylmethyl)pyrazol-1-yl]pyrimidin-2-yl]amino]indol-3-yl]ethanone is sourced from PubChem (CID 144835839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).