1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone

C24H24ClFN6O2 — CID 71272925

IUPAC1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C4=NC=CC4)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl
InChIInChI=1S/C24H24ClFN6O2/c1-15-13-30(20-12-21(34-2)17(25)11-18(20)26)9-10-31(15)22(33)14-32-24-16(5-3-8-28-24)23(29-32)19-6-4-7-27-19/h3-5,7-8,11-12,15H,6,9-10,13-14H2,1-2H3/t15-/m0/s1
InChIKeyGMYTUPZGTYDAPN-HNNXBMFYSA-N
MW482.95 g/mol
LogP3.68
Rot. Bonds5

About 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone

1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (PubChem CID 71272925) has the molecular formula C24H24ClFN6O2 and a molecular weight of 482.95 g/mol. Its IUPAC name is 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
PubChem CID71272925
Molecular FormulaC24H24ClFN6O2
Molecular Weight482.95 g/mol
Exact Mass482.16
IUPAC Name1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C4=NC=CC4)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl
InChIInChI=1S/C24H24ClFN6O2/c1-15-13-30(20-12-21(34-2)17(25)11-18(20)26)9-10-31(15)22(33)14-32-24-16(5-3-8-28-24)23(29-32)19-6-4-7-27-19/h3-5,7-8,11-12,15H,6,9-10,13-14H2,1-2H3/t15-/m0/s1
InChIKeyGMYTUPZGTYDAPN-HNNXBMFYSA-N
XLogP3.68
TPSA75.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone with MolForge

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Related Compounds

Ccx-354
CID 135565361
Chmfl-egfr-202
CID 127264586
1-[(3R)-3-[4-amino-3-[3-chloro-4-[(3,4-difluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130201635
1-[(3S)-3-[4-amino-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203320
(E)-1-[(3R)-3-[4-amino-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 130203352
1-[(3R)-3-[4-amino-3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130203370
1-[(3R)-3-[4-amino-3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
CID 130203515
1-[(3R)-3-[4-amino-3-[4-(4-chloropyrimidin-2-yl)oxy-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 121471907
US11597728, Example 199
CID 152998863
US11214563, Example 18
CID 155387040
US11214563, Example 17
CID 155387055
US11214563, Example 28
CID 155387061

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone (CID 71272925) is 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(C4=NC=CC4)c4cccnc43)[C@@H](C)C2)c(F)cc1Cl.
What is the InChIKey of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
The InChIKey is GMYTUPZGTYDAPN-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24ClFN6O2/c1-15-13-30(20-12-21(34-2)17(25)11-18(20)26)9-10-31(15)22(33)14-32-24-16(5-3-8-28-24)23(29-32)19-6-4-7-27-19/h3-5,7-8,11-12,15H,6,9-10,13-14H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone?
1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone has a molecular weight of 482.95 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-(3H-pyrrol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone is sourced from PubChem (CID 71272925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).