[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone

C19H22FN5O3S — CID 97306411

IUPAC[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
SMILESC[C@H]1Cc2cc(C(=O)N3CCN(c4ncc(F)cn4)CC3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C19H22FN5O3S/c1-13-9-15-10-14(3-4-17(15)25(13)29(2,27)28)18(26)23-5-7-24(8-6-23)19-21-11-16(20)12-22-19/h3-4,10-13H,5-9H2,1-2H3/t13-/m0/s1
InChIKeyMHOKCJFIHJCZLN-ZDUSSCGKSA-N
MW419.48 g/mol
LogP1.29
Rot. Bonds3

About [4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone

[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone (PubChem CID 97306411) has the molecular formula C19H22FN5O3S and a molecular weight of 419.48 g/mol. Its IUPAC name is [4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone.

Molecular Properties

Compound Name[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
PubChem CID97306411
Molecular FormulaC19H22FN5O3S
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC Name[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
SMILESC[C@H]1Cc2cc(C(=O)N3CCN(c4ncc(F)cn4)CC3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C19H22FN5O3S/c1-13-9-15-10-14(3-4-17(15)25(13)29(2,27)28)18(26)23-5-7-24(8-6-23)19-21-11-16(20)12-22-19/h3-4,10-13H,5-9H2,1-2H3/t13-/m0/s1
InChIKeyMHOKCJFIHJCZLN-ZDUSSCGKSA-N
XLogP1.29
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-fluorophenyl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9207276
[4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9207273
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 46522258
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 87029983
[4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 43050318
azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9036686
azocan-1-yl-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 51200417
[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55586978
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 25379677
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9271143
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137
(3R)-1-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 129491377

Frequently Asked Questions

What is the IUPAC name of [4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?
The IUPAC name of [4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone (CID 97306411) is [4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone.
What is the SMILES notation for [4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?
The canonical SMILES for [4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone is C[C@H]1Cc2cc(C(=O)N3CCN(c4ncc(F)cn4)CC3)ccc2N1S(C)(=O)=O.
What is the InChIKey of [4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?
The InChIKey is MHOKCJFIHJCZLN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22FN5O3S/c1-13-9-15-10-14(3-4-17(15)25(13)29(2,27)28)18(26)23-5-7-24(8-6-23)19-21-11-16(20)12-22-19/h3-4,10-13H,5-9H2,1-2H3/t13-/m0/s1.
What are the key properties of [4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone?
[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone has a molecular weight of 419.48 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone is sourced from PubChem (CID 97306411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).