[2-[(2S)-1-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]pyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone

C26H32FN5O — CID 95805949

IUPAC[2-[(2S)-1-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]pyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESCc1nc([C@@H]2CCCN2Cc2cn(C(C)C)c3cc(F)ccc23)ncc1C(=O)N1CCCC1
InChIInChI=1S/C26H32FN5O/c1-17(2)32-16-19(21-9-8-20(27)13-24(21)32)15-31-12-6-7-23(31)25-28-14-22(18(3)29-25)26(33)30-10-4-5-11-30/h8-9,13-14,16-17,23H,4-7,10-12,15H2,1-3H3/t23-/m0/s1
InChIKeyDZOMUALWVSLHIB-QHCPKHFHSA-N
MW449.57 g/mol
LogP5.03
Rot. Bonds5

About [2-[(2S)-1-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]pyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone

[2-[(2S)-1-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]pyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 95805949) has the molecular formula C26H32FN5O and a molecular weight of 449.57 g/mol. Its IUPAC name is [2-[(2S)-1-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]pyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[(2S)-1-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]pyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID95805949
Molecular FormulaC26H32FN5O
Molecular Weight449.57 g/mol
Exact Mass449.26
IUPAC Name[2-[(2S)-1-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]pyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESCc1nc([C@@H]2CCCN2Cc2cn(C(C)C)c3cc(F)ccc23)ncc1C(=O)N1CCCC1
InChIInChI=1S/C26H32FN5O/c1-17(2)32-16-19(21-9-8-20(27)13-24(21)32)15-31-12-6-7-23(31)25-28-14-22(18(3)29-25)26(33)30-10-4-5-11-30/h8-9,13-14,16-17,23H,4-7,10-12,15H2,1-3H3/t23-/m0/s1
InChIKeyDZOMUALWVSLHIB-QHCPKHFHSA-N
XLogP5.03
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(2S)-1-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]pyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-1-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]pyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[(2S)-1-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]pyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone (CID 95805949) is [2-[(2S)-1-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]pyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[(2S)-1-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]pyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[(2S)-1-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]pyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone is Cc1nc([C@@H]2CCCN2Cc2cn(C(C)C)c3cc(F)ccc23)ncc1C(=O)N1CCCC1.
What is the InChIKey of [2-[(2S)-1-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]pyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is DZOMUALWVSLHIB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32FN5O/c1-17(2)32-16-19(21-9-8-20(27)13-24(21)32)15-31-12-6-7-23(31)25-28-14-22(18(3)29-25)26(33)30-10-4-5-11-30/h8-9,13-14,16-17,23H,4-7,10-12,15H2,1-3H3/t23-/m0/s1.
What are the key properties of [2-[(2S)-1-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]pyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
[2-[(2S)-1-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]pyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 449.57 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-1-[(6-fluoro-1-propan-2-ylindol-3-yl)methyl]pyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 95805949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).