4-[4-[(1R)-1-[(5-cyclopropylpyrazin-2-yl)amino]-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-2-methylbutan-2-ol

C29H34FN3O2 — CID 135254505

IUPAC4-[4-[(1R)-1-[(5-cyclopropylpyrazin-2-yl)amino]-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-2-methylbutan-2-ol
SMILESCc1cc(OCCC(C)(C)O)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Nc1cnc(C2CC2)cn1
InChIInChI=1S/C29H34FN3O2/c1-17-13-20(35-12-11-29(3,4)34)14-18(2)27(17)21-7-9-23(30)28-22(21)8-10-24(28)33-26-16-31-25(15-32-26)19-5-6-19/h7,9,13-16,19,24,34H,5-6,8,10-12H2,1-4H3,(H,32,33)/t24-/m1/s1
InChIKeyJGRMTZGSUCOQGN-XMMPIXPASA-N
MW475.61 g/mol
LogP6.42
Rot. Bonds8

About 4-[4-[(1R)-1-[(5-cyclopropylpyrazin-2-yl)amino]-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-2-methylbutan-2-ol

4-[4-[(1R)-1-[(5-cyclopropylpyrazin-2-yl)amino]-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-2-methylbutan-2-ol (PubChem CID 135254505) has the molecular formula C29H34FN3O2 and a molecular weight of 475.61 g/mol. Its IUPAC name is 4-[4-[(1R)-1-[(5-cyclopropylpyrazin-2-yl)amino]-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[4-[(1R)-1-[(5-cyclopropylpyrazin-2-yl)amino]-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-2-methylbutan-2-ol
PubChem CID135254505
Molecular FormulaC29H34FN3O2
Molecular Weight475.61 g/mol
Exact Mass475.26
IUPAC Name4-[4-[(1R)-1-[(5-cyclopropylpyrazin-2-yl)amino]-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-2-methylbutan-2-ol
SMILESCc1cc(OCCC(C)(C)O)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Nc1cnc(C2CC2)cn1
InChIInChI=1S/C29H34FN3O2/c1-17-13-20(35-12-11-29(3,4)34)14-18(2)27(17)21-7-9-23(30)28-22(21)8-10-24(28)33-26-16-31-25(15-32-26)19-5-6-19/h7,9,13-16,19,24,34H,5-6,8,10-12H2,1-4H3,(H,32,33)/t24-/m1/s1
InChIKeyJGRMTZGSUCOQGN-XMMPIXPASA-N
XLogP6.42
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(1R)-1-[(5-cyclopropylpyrazin-2-yl)amino]-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-2-methylbutan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-1-[(5-cyclopropylpyrazin-2-yl)amino]-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-2-methylbutan-2-ol?
The IUPAC name of 4-[4-[(1R)-1-[(5-cyclopropylpyrazin-2-yl)amino]-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-2-methylbutan-2-ol (CID 135254505) is 4-[4-[(1R)-1-[(5-cyclopropylpyrazin-2-yl)amino]-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[4-[(1R)-1-[(5-cyclopropylpyrazin-2-yl)amino]-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-2-methylbutan-2-ol?
The canonical SMILES for 4-[4-[(1R)-1-[(5-cyclopropylpyrazin-2-yl)amino]-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-2-methylbutan-2-ol is Cc1cc(OCCC(C)(C)O)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Nc1cnc(C2CC2)cn1.
What is the InChIKey of 4-[4-[(1R)-1-[(5-cyclopropylpyrazin-2-yl)amino]-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-2-methylbutan-2-ol?
The InChIKey is JGRMTZGSUCOQGN-XMMPIXPASA-N. The full InChI is InChI=1S/C29H34FN3O2/c1-17-13-20(35-12-11-29(3,4)34)14-18(2)27(17)21-7-9-23(30)28-22(21)8-10-24(28)33-26-16-31-25(15-32-26)19-5-6-19/h7,9,13-16,19,24,34H,5-6,8,10-12H2,1-4H3,(H,32,33)/t24-/m1/s1.
What are the key properties of 4-[4-[(1R)-1-[(5-cyclopropylpyrazin-2-yl)amino]-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-2-methylbutan-2-ol?
4-[4-[(1R)-1-[(5-cyclopropylpyrazin-2-yl)amino]-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-2-methylbutan-2-ol has a molecular weight of 475.61 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-1-[(5-cyclopropylpyrazin-2-yl)amino]-7-fluoro-2,3-dihydro-1H-inden-4-yl]-3,5-dimethylphenoxy]-2-methylbutan-2-ol is sourced from PubChem (CID 135254505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).