1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine

C25H31Cl2FN6 — CID 134325195

IUPAC1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC(F)CC4)C(C)C3)cnc12
InChIInChI=1S/C25H31Cl2FN6/c1-15-14-33(11-8-22(15)32-9-6-19(28)7-10-32)23-13-29-24-16(2)31-34(25(24)30-23)17(3)20-5-4-18(26)12-21(20)27/h4-5,12-13,15,17,19,22H,6-11,14H2,1-3H3/t15?,17-,22?/m1/s1
InChIKeyQKIVRSYBAONDKT-WIVVBHTDSA-N
MW505.47 g/mol
LogP5.70
Rot. Bonds4

About 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine (PubChem CID 134325195) has the molecular formula C25H31Cl2FN6 and a molecular weight of 505.47 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine
PubChem CID134325195
Molecular FormulaC25H31Cl2FN6
Molecular Weight505.47 g/mol
Exact Mass504.20
IUPAC Name1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine
SMILESCc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC(F)CC4)C(C)C3)cnc12
InChIInChI=1S/C25H31Cl2FN6/c1-15-14-33(11-8-22(15)32-9-6-19(28)7-10-32)23-13-29-24-16(2)31-34(25(24)30-23)17(3)20-5-4-18(26)12-21(20)27/h4-5,12-13,15,17,19,22H,6-11,14H2,1-3H3/t15?,17-,22?/m1/s1
InChIKeyQKIVRSYBAONDKT-WIVVBHTDSA-N
XLogP5.70
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.47
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine?
The IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine (CID 134325195) is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine?
The canonical SMILES for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine is Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC(F)CC4)C(C)C3)cnc12.
What is the InChIKey of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine?
The InChIKey is QKIVRSYBAONDKT-WIVVBHTDSA-N. The full InChI is InChI=1S/C25H31Cl2FN6/c1-15-14-33(11-8-22(15)32-9-6-19(28)7-10-32)23-13-29-24-16(2)31-34(25(24)30-23)17(3)20-5-4-18(26)12-21(20)27/h4-5,12-13,15,17,19,22H,6-11,14H2,1-3H3/t15?,17-,22?/m1/s1.
What are the key properties of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine?
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine has a molecular weight of 505.47 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 134325195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).