[1-[7-(difluoromethyl)-2-methylimidazo[1,2-a]pyridin-6-yl]-4-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate

C23H25F2N7O3 — CID 177040877

IUPAC[1-[7-(difluoromethyl)-2-methylimidazo[1,2-a]pyridin-6-yl]-4-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate
SMILESCc1cn2cc(N3c4nccc(N5CCN[C@@H](C)C5)c4CC3OC(=O)C(N)=O)c(C(F)F)cc2n1
InChIInChI=1S/C23H25F2N7O3/c1-12-9-30(6-5-27-12)16-3-4-28-22-15(16)8-19(35-23(34)21(26)33)32(22)17-11-31-10-13(2)29-18(31)7-14(17)20(24)25/h3-4,7,10-12,19-20,27H,5-6,8-9H2,1-2H3,(H2,26,33)/t12-,19?/m0/s1
InChIKeyJVQPXEGMQQGIRZ-HSLMYDHPSA-N
MW485.50 g/mol
LogP1.82
Rot. Bonds4

About [1-[7-(difluoromethyl)-2-methylimidazo[1,2-a]pyridin-6-yl]-4-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate

[1-[7-(difluoromethyl)-2-methylimidazo[1,2-a]pyridin-6-yl]-4-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate (PubChem CID 177040877) has the molecular formula C23H25F2N7O3 and a molecular weight of 485.50 g/mol. Its IUPAC name is [1-[7-(difluoromethyl)-2-methylimidazo[1,2-a]pyridin-6-yl]-4-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate.

Molecular Properties

Compound Name[1-[7-(difluoromethyl)-2-methylimidazo[1,2-a]pyridin-6-yl]-4-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate
PubChem CID177040877
Molecular FormulaC23H25F2N7O3
Molecular Weight485.50 g/mol
Exact Mass485.20
IUPAC Name[1-[7-(difluoromethyl)-2-methylimidazo[1,2-a]pyridin-6-yl]-4-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate
SMILESCc1cn2cc(N3c4nccc(N5CCN[C@@H](C)C5)c4CC3OC(=O)C(N)=O)c(C(F)F)cc2n1
InChIInChI=1S/C23H25F2N7O3/c1-12-9-30(6-5-27-12)16-3-4-28-22-15(16)8-19(35-23(34)21(26)33)32(22)17-11-31-10-13(2)29-18(31)7-14(17)20(24)25/h3-4,7,10-12,19-20,27H,5-6,8-9H2,1-2H3,(H2,26,33)/t12-,19?/m0/s1
InChIKeyJVQPXEGMQQGIRZ-HSLMYDHPSA-N
XLogP1.82
TPSA118.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[7-(difluoromethyl)-2-methylimidazo[1,2-a]pyridin-6-yl]-4-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate?
The IUPAC name of [1-[7-(difluoromethyl)-2-methylimidazo[1,2-a]pyridin-6-yl]-4-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate (CID 177040877) is [1-[7-(difluoromethyl)-2-methylimidazo[1,2-a]pyridin-6-yl]-4-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate.
What is the SMILES notation for [1-[7-(difluoromethyl)-2-methylimidazo[1,2-a]pyridin-6-yl]-4-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate?
The canonical SMILES for [1-[7-(difluoromethyl)-2-methylimidazo[1,2-a]pyridin-6-yl]-4-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate is Cc1cn2cc(N3c4nccc(N5CCN[C@@H](C)C5)c4CC3OC(=O)C(N)=O)c(C(F)F)cc2n1.
What is the InChIKey of [1-[7-(difluoromethyl)-2-methylimidazo[1,2-a]pyridin-6-yl]-4-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate?
The InChIKey is JVQPXEGMQQGIRZ-HSLMYDHPSA-N. The full InChI is InChI=1S/C23H25F2N7O3/c1-12-9-30(6-5-27-12)16-3-4-28-22-15(16)8-19(35-23(34)21(26)33)32(22)17-11-31-10-13(2)29-18(31)7-14(17)20(24)25/h3-4,7,10-12,19-20,27H,5-6,8-9H2,1-2H3,(H2,26,33)/t12-,19?/m0/s1.
What are the key properties of [1-[7-(difluoromethyl)-2-methylimidazo[1,2-a]pyridin-6-yl]-4-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate?
[1-[7-(difluoromethyl)-2-methylimidazo[1,2-a]pyridin-6-yl]-4-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate has a molecular weight of 485.50 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-(difluoromethyl)-2-methylimidazo[1,2-a]pyridin-6-yl]-4-[(3S)-3-methylpiperazin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl] 2-amino-2-oxoacetate is sourced from PubChem (CID 177040877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).