[6-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone

C24H27FN8O — CID 155567149

IUPAC[6-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(-n2cc(C(=O)N3CCN(C)CC3)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIInChI=1S/C24H27FN8O/c1-15-12-22(30-29-15)33-14-19(24(34)32-10-8-31(3)9-11-32)18-5-7-21(28-23(18)33)27-16(2)20-6-4-17(25)13-26-20/h4-7,12-14,16H,8-11H2,1-3H3,(H,27,28)(H,29,30)/t16-/m0/s1
InChIKeyMFUMJAGTBAKMKI-INIZCTEOSA-N
MW462.53 g/mol
LogP3.15
Rot. Bonds5

About [6-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone

[6-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 155567149) has the molecular formula C24H27FN8O and a molecular weight of 462.53 g/mol. Its IUPAC name is [6-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID155567149
Molecular FormulaC24H27FN8O
Molecular Weight462.53 g/mol
Exact Mass462.23
IUPAC Name[6-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cc(-n2cc(C(=O)N3CCN(C)CC3)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIInChI=1S/C24H27FN8O/c1-15-12-22(30-29-15)33-14-19(24(34)32-10-8-31(3)9-11-32)18-5-7-21(28-23(18)33)27-16(2)20-6-4-17(25)13-26-20/h4-7,12-14,16H,8-11H2,1-3H3,(H,27,28)(H,29,30)/t16-/m0/s1
InChIKeyMFUMJAGTBAKMKI-INIZCTEOSA-N
XLogP3.15
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [6-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [6-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 155567149) is [6-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone is Cc1cc(-n2cc(C(=O)N3CCN(C)CC3)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1.
What is the InChIKey of [6-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MFUMJAGTBAKMKI-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27FN8O/c1-15-12-22(30-29-15)33-14-19(24(34)32-10-8-31(3)9-11-32)18-5-7-21(28-23(18)33)27-16(2)20-6-4-17(25)13-26-20/h4-7,12-14,16H,8-11H2,1-3H3,(H,27,28)(H,29,30)/t16-/m0/s1.
What are the key properties of [6-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone?
[6-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 462.53 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]amino]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 155567149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).