(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-3-carboxamide

C25H31Cl2N7O2 — CID 134335357

IUPAC(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-3-carboxamide
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CO)[C@H](C(N)=O)C3)cnc12
InChIInChI=1S/C25H31Cl2N7O2/c1-14-23-25(34(31-14)15(2)18-6-5-16(26)10-20(18)27)30-22(11-29-23)32-9-7-21(19(12-32)24(28)36)33-8-3-4-17(33)13-35/h5-6,10-11,15,17,19,21,35H,3-4,7-9,12-13H2,1-2H3,(H2,28,36)/t15-,17+,19-,21?/m1/s1
InChIKeyZQEYSQGMBBCEQF-STZTYOSSSA-N
MW532.48 g/mol
LogP3.19
Rot. Bonds6

About (3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-3-carboxamide

(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-3-carboxamide (PubChem CID 134335357) has the molecular formula C25H31Cl2N7O2 and a molecular weight of 532.48 g/mol. Its IUPAC name is (3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-3-carboxamide
PubChem CID134335357
Molecular FormulaC25H31Cl2N7O2
Molecular Weight532.48 g/mol
Exact Mass531.19
IUPAC Name(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-3-carboxamide
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CO)[C@H](C(N)=O)C3)cnc12
InChIInChI=1S/C25H31Cl2N7O2/c1-14-23-25(34(31-14)15(2)18-6-5-16(26)10-20(18)27)30-22(11-29-23)32-9-7-21(19(12-32)24(28)36)33-8-3-4-17(33)13-35/h5-6,10-11,15,17,19,21,35H,3-4,7-9,12-13H2,1-2H3,(H2,28,36)/t15-,17+,19-,21?/m1/s1
InChIKeyZQEYSQGMBBCEQF-STZTYOSSSA-N
XLogP3.19
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.48
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-3-carboxamide (CID 134335357) is (3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-3-carboxamide is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC[C@H]4CO)[C@H](C(N)=O)C3)cnc12.
What is the InChIKey of (3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-3-carboxamide?
The InChIKey is ZQEYSQGMBBCEQF-STZTYOSSSA-N. The full InChI is InChI=1S/C25H31Cl2N7O2/c1-14-23-25(34(31-14)15(2)18-6-5-16(26)10-20(18)27)30-22(11-29-23)32-9-7-21(19(12-32)24(28)36)33-8-3-4-17(33)13-35/h5-6,10-11,15,17,19,21,35H,3-4,7-9,12-13H2,1-2H3,(H2,28,36)/t15-,17+,19-,21?/m1/s1.
What are the key properties of (3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-3-carboxamide?
(3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-3-carboxamide has a molecular weight of 532.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-3-carboxamide is sourced from PubChem (CID 134335357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).