2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,5-difluorophenyl]acetic acid

C24H21F2N7O2 — CID 134448308

IUPAC2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,5-difluorophenyl]acetic acid
SMILESCC(C)n1cc(-c2cccc3[nH]ncc23)c2c(N)nc(Nc3cc(F)c(CC(=O)O)cc3F)nc21
InChIInChI=1S/C24H21F2N7O2/c1-11(2)33-10-15(13-4-3-5-18-14(13)9-28-32-18)21-22(27)30-24(31-23(21)33)29-19-8-16(25)12(6-17(19)26)7-20(34)35/h3-6,8-11H,7H2,1-2H3,(H,28,32)(H,34,35)(H3,27,29,30,31)
InChIKeyCIYRZXCGNRBIKK-UHFFFAOYSA-N
MW477.48 g/mol
LogP4.79
Rot. Bonds6

About 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,5-difluorophenyl]acetic acid

2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,5-difluorophenyl]acetic acid (PubChem CID 134448308) has the molecular formula C24H21F2N7O2 and a molecular weight of 477.48 g/mol. Its IUPAC name is 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,5-difluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,5-difluorophenyl]acetic acid
PubChem CID134448308
Molecular FormulaC24H21F2N7O2
Molecular Weight477.48 g/mol
Exact Mass477.17
IUPAC Name2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,5-difluorophenyl]acetic acid
SMILESCC(C)n1cc(-c2cccc3[nH]ncc23)c2c(N)nc(Nc3cc(F)c(CC(=O)O)cc3F)nc21
InChIInChI=1S/C24H21F2N7O2/c1-11(2)33-10-15(13-4-3-5-18-14(13)9-28-32-18)21-22(27)30-24(31-23(21)33)29-19-8-16(25)12(6-17(19)26)7-20(34)35/h3-6,8-11H,7H2,1-2H3,(H,28,32)(H,34,35)(H3,27,29,30,31)
InChIKeyCIYRZXCGNRBIKK-UHFFFAOYSA-N
XLogP4.79
TPSA134.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,5-difluorophenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,5-difluorophenyl]acetic acid?
The IUPAC name of 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,5-difluorophenyl]acetic acid (CID 134448308) is 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,5-difluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,5-difluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,5-difluorophenyl]acetic acid is CC(C)n1cc(-c2cccc3[nH]ncc23)c2c(N)nc(Nc3cc(F)c(CC(=O)O)cc3F)nc21.
What is the InChIKey of 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,5-difluorophenyl]acetic acid?
The InChIKey is CIYRZXCGNRBIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N7O2/c1-11(2)33-10-15(13-4-3-5-18-14(13)9-28-32-18)21-22(27)30-24(31-23(21)33)29-19-8-16(25)12(6-17(19)26)7-20(34)35/h3-6,8-11H,7H2,1-2H3,(H,28,32)(H,34,35)(H3,27,29,30,31).
What are the key properties of 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,5-difluorophenyl]acetic acid?
2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,5-difluorophenyl]acetic acid has a molecular weight of 477.48 g/mol, XLogP of 4.79, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-amino-5-(1H-indazol-4-yl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,5-difluorophenyl]acetic acid is sourced from PubChem (CID 134448308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).