3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid

C27H31ClFN7O2 — CID 134324911

IUPAC3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid
SMILESC[C@@H]1CN(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4F)c3n2)CC[C@@H]1N1CCC[C@H]1CCC(=O)O
InChIInChI=1S/C27H31ClFN7O2/c1-16-15-34(11-9-23(16)35-10-3-4-19(35)6-8-25(37)38)24-14-31-26-22(13-30)33-36(27(26)32-24)17(2)20-7-5-18(28)12-21(20)29/h5,7,12,14,16-17,19,23H,3-4,6,8-11,15H2,1-2H3,(H,37,38)/t16-,17-,19+,23+/m1/s1
InChIKeyHHKHTRNAJJRVTL-PSHPWPFNSA-N
MW540.04 g/mol
LogP4.64
Rot. Bonds7

About 3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid

3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid (PubChem CID 134324911) has the molecular formula C27H31ClFN7O2 and a molecular weight of 540.04 g/mol. Its IUPAC name is 3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid
PubChem CID134324911
Molecular FormulaC27H31ClFN7O2
Molecular Weight540.04 g/mol
Exact Mass539.22
IUPAC Name3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid
SMILESC[C@@H]1CN(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4F)c3n2)CC[C@@H]1N1CCC[C@H]1CCC(=O)O
InChIInChI=1S/C27H31ClFN7O2/c1-16-15-34(11-9-23(16)35-10-3-4-19(35)6-8-25(37)38)24-14-31-26-22(13-30)33-36(27(26)32-24)17(2)20-7-5-18(28)12-21(20)29/h5,7,12,14,16-17,19,23H,3-4,6,8-11,15H2,1-2H3,(H,37,38)/t16-,17-,19+,23+/m1/s1
InChIKeyHHKHTRNAJJRVTL-PSHPWPFNSA-N
XLogP4.64
TPSA111.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.04
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid (CID 134324911) is 3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid is C[C@@H]1CN(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4F)c3n2)CC[C@@H]1N1CCC[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is HHKHTRNAJJRVTL-PSHPWPFNSA-N. The full InChI is InChI=1S/C27H31ClFN7O2/c1-16-15-34(11-9-23(16)35-10-3-4-19(35)6-8-25(37)38)24-14-31-26-22(13-30)33-36(27(26)32-24)17(2)20-7-5-18(28)12-21(20)29/h5,7,12,14,16-17,19,23H,3-4,6,8-11,15H2,1-2H3,(H,37,38)/t16-,17-,19+,23+/m1/s1.
What are the key properties of 3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid?
3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 540.04 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]-3-cyanopyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 134324911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).