(3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

C22H23F2N5O2 — CID 138747900

IUPAC(3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
SMILESCn1ccc2c(N[C@H](CC(=O)O)C(C)(C)C)nc(-c3c[nH]c4c(F)cc(F)cc34)nc21
InChIInChI=1S/C22H23F2N5O2/c1-22(2,3)16(9-17(30)31)26-19-12-5-6-29(4)21(12)28-20(27-19)14-10-25-18-13(14)7-11(23)8-15(18)24/h5-8,10,16,25H,9H2,1-4H3,(H,30,31)(H,26,27,28)/t16-/m1/s1
InChIKeyYKLHTOLGCQFWLF-MRXNPFEDSA-N
MW427.46 g/mol
LogP4.70
Rot. Bonds5

About (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

(3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (PubChem CID 138747900) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
PubChem CID138747900
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name(3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
SMILESCn1ccc2c(N[C@H](CC(=O)O)C(C)(C)C)nc(-c3c[nH]c4c(F)cc(F)cc34)nc21
InChIInChI=1S/C22H23F2N5O2/c1-22(2,3)16(9-17(30)31)26-19-12-5-6-29(4)21(12)28-20(27-19)14-10-25-18-13(14)7-11(23)8-15(18)24/h5-8,10,16,25H,9H2,1-4H3,(H,30,31)(H,26,27,28)/t16-/m1/s1
InChIKeyYKLHTOLGCQFWLF-MRXNPFEDSA-N
XLogP4.70
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The IUPAC name of (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (CID 138747900) is (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is Cn1ccc2c(N[C@H](CC(=O)O)C(C)(C)C)nc(-c3c[nH]c4c(F)cc(F)cc34)nc21.
What is the InChIKey of (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The InChIKey is YKLHTOLGCQFWLF-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-22(2,3)16(9-17(30)31)26-19-12-5-6-29(4)21(12)28-20(27-19)14-10-25-18-13(14)7-11(23)8-15(18)24/h5-8,10,16,25H,9H2,1-4H3,(H,30,31)(H,26,27,28)/t16-/m1/s1.
What are the key properties of (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
(3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid has a molecular weight of 427.46 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 138747900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).