[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone

C24H25FN6O — CID 146430196

IUPAC[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone
SMILESCN(c1ncccn1)[C@H]1CCN(C(=O)c2cnc3c(c2)C[C@](C)(c2ccc(F)cc2)N3)C1
InChIInChI=1S/C24H25FN6O/c1-24(18-4-6-19(25)7-5-18)13-16-12-17(14-28-21(16)29-24)22(32)31-11-8-20(15-31)30(2)23-26-9-3-10-27-23/h3-7,9-10,12,14,20H,8,11,13,15H2,1-2H3,(H,28,29)/t20-,24+/m0/s1
InChIKeyLQJUKFQVVWJRJT-GBXCKJPGSA-N
MW432.50 g/mol
LogP3.24
Rot. Bonds4

About [(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone

[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone (PubChem CID 146430196) has the molecular formula C24H25FN6O and a molecular weight of 432.50 g/mol. Its IUPAC name is [(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone
PubChem CID146430196
Molecular FormulaC24H25FN6O
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC Name[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone
SMILESCN(c1ncccn1)[C@H]1CCN(C(=O)c2cnc3c(c2)C[C@](C)(c2ccc(F)cc2)N3)C1
InChIInChI=1S/C24H25FN6O/c1-24(18-4-6-19(25)7-5-18)13-16-12-17(14-28-21(16)29-24)22(32)31-11-8-20(15-31)30(2)23-26-9-3-10-27-23/h3-7,9-10,12,14,20H,8,11,13,15H2,1-2H3,(H,28,29)/t20-,24+/m0/s1
InChIKeyLQJUKFQVVWJRJT-GBXCKJPGSA-N
XLogP3.24
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone?
The IUPAC name of [(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone (CID 146430196) is [(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for [(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone is CN(c1ncccn1)[C@H]1CCN(C(=O)c2cnc3c(c2)C[C@](C)(c2ccc(F)cc2)N3)C1.
What is the InChIKey of [(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone?
The InChIKey is LQJUKFQVVWJRJT-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H25FN6O/c1-24(18-4-6-19(25)7-5-18)13-16-12-17(14-28-21(16)29-24)22(32)31-11-8-20(15-31)30(2)23-26-9-3-10-27-23/h3-7,9-10,12,14,20H,8,11,13,15H2,1-2H3,(H,28,29)/t20-,24+/m0/s1.
What are the key properties of [(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone?
[(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone has a molecular weight of 432.50 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(4-fluorophenyl)-2-methyl-1,3-dihydropyrrolo[2,3-b]pyridin-5-yl]-[(3S)-3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 146430196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).