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

C25H31Cl2N7O — CID 155561858

IUPAC(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4C(N)=O)[C@H](C)C3)cnc12
InChIInChI=1S/C25H31Cl2N7O/c1-14-13-32(10-8-20(14)33-9-4-5-21(33)24(28)35)22-12-29-23-15(2)31-34(25(23)30-22)16(3)18-7-6-17(26)11-19(18)27/h6-7,11-12,14,16,20-21H,4-5,8-10,13H2,1-3H3,(H2,28,35)/t14-,16-,20+,21+/m1/s1
InChIKeyJKZNLMXBTKKIJC-GNBIQWSPSA-N
MW516.48 g/mol
LogP4.22
Rot. Bonds5

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

(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 155561858) has the molecular formula C25H31Cl2N7O and a molecular weight of 516.48 g/mol. Its IUPAC name is (2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID155561858
Molecular FormulaC25H31Cl2N7O
Molecular Weight516.48 g/mol
Exact Mass515.20
IUPAC Name(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4C(N)=O)[C@H](C)C3)cnc12
InChIInChI=1S/C25H31Cl2N7O/c1-14-13-32(10-8-20(14)33-9-4-5-21(33)24(28)35)22-12-29-23-15(2)31-34(25(23)30-22)16(3)18-7-6-17(26)11-19(18)27/h6-7,11-12,14,16,20-21H,4-5,8-10,13H2,1-3H3,(H2,28,35)/t14-,16-,20+,21+/m1/s1
InChIKeyJKZNLMXBTKKIJC-GNBIQWSPSA-N
XLogP4.22
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxamide (CID 155561858) is (2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxamide is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4C(N)=O)[C@H](C)C3)cnc12.
What is the InChIKey of (2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is JKZNLMXBTKKIJC-GNBIQWSPSA-N. The full InChI is InChI=1S/C25H31Cl2N7O/c1-14-13-32(10-8-20(14)33-9-4-5-21(33)24(28)35)22-12-29-23-15(2)31-34(25(23)30-22)16(3)18-7-6-17(26)11-19(18)27/h6-7,11-12,14,16,20-21H,4-5,8-10,13H2,1-3H3,(H2,28,35)/t14-,16-,20+,21+/m1/s1.
What are the key properties of (2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 516.48 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155561858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).