2-[(3S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

C24H26FN5O2 — CID 92631263

IUPAC2-[(3S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc([C@H]2CCCN(C(=O)Cc3c(C)[nH]c4ccc(F)cc34)C2)nc2c1CC(=O)N2C
InChIInChI=1S/C24H26FN5O2/c1-13-17(19-9-16(25)6-7-20(19)26-13)10-22(32)30-8-4-5-15(12-30)23-27-14(2)18-11-21(31)29(3)24(18)28-23/h6-7,9,15,26H,4-5,8,10-12H2,1-3H3/t15-/m0/s1
InChIKeyBGCPDLWOEZRJJV-HNNXBMFYSA-N
MW435.50 g/mol
LogP3.18
Rot. Bonds3

About 2-[(3S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-[(3S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 92631263) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID92631263
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name2-[(3S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc([C@H]2CCCN(C(=O)Cc3c(C)[nH]c4ccc(F)cc34)C2)nc2c1CC(=O)N2C
InChIInChI=1S/C24H26FN5O2/c1-13-17(19-9-16(25)6-7-20(19)26-13)10-22(32)30-8-4-5-15(12-30)23-27-14(2)18-11-21(31)29(3)24(18)28-23/h6-7,9,15,26H,4-5,8,10-12H2,1-3H3/t15-/m0/s1
InChIKeyBGCPDLWOEZRJJV-HNNXBMFYSA-N
XLogP3.18
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[(3S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Related Compounds

2-[1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4,8-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 110261025
2-[1-(4-fluorobenzoyl)piperidin-3-yl]-4,8-dimethyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 110268450
4,8-dimethyl-2-[(3S)-1-(2-phenylacetyl)piperidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92618825
(3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid
CID 165417203
8-(cyclopropylmethyl)-2-[(3R)-1-[2-(4-fluorophenyl)acetyl]piperidin-3-yl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 95831238
ethyl 1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidine-4-carboxylate
CID 31896980
7-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 124995408
(3aS,7aR)-2-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70720286
1-[(3S)-3-(4,8-dimethyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl)piperidin-1-yl]-4-(4-fluorophenyl)butan-1-one
CID 92622635
8-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-propanoylpiperidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92629275
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethanone
CID 110233596
1-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 96513025

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-[(3S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 92631263) is 2-[(3S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-[(3S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-[(3S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc([C@H]2CCCN(C(=O)Cc3c(C)[nH]c4ccc(F)cc34)C2)nc2c1CC(=O)N2C.
What is the InChIKey of 2-[(3S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is BGCPDLWOEZRJJV-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-13-17(19-9-16(25)6-7-20(19)26-13)10-22(32)30-8-4-5-15(12-30)23-27-14(2)18-11-21(31)29(3)24(18)28-23/h6-7,9,15,26H,4-5,8,10-12H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-[(3S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-[(3S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 435.50 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 92631263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).