(3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine

C21H25F2N7O2S — CID 67977928

IUPAC(3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@H]1C[C@H](N)C(c3cc(F)ccc3F)N(Cc3cn[nH]c3)C1)C2
InChIInChI=1S/C21H25F2N7O2S/c1-33(31,32)30-10-14-9-28(12-20(14)27-30)16-5-19(24)21(17-4-15(22)2-3-18(17)23)29(11-16)8-13-6-25-26-7-13/h2-4,6-7,10,16,19,21H,5,8-9,11-12,24H2,1H3,(H,25,26)/t16-,19-,21?/m0/s1
InChIKeyBPMJLPSIIGOFAM-ZRAKIVDLSA-N
MW477.54 g/mol
LogP1.35
Rot. Bonds5

About (3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine

(3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine (PubChem CID 67977928) has the molecular formula C21H25F2N7O2S and a molecular weight of 477.54 g/mol. Its IUPAC name is (3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine.

Molecular Properties

Compound Name(3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine
PubChem CID67977928
Molecular FormulaC21H25F2N7O2S
Molecular Weight477.54 g/mol
Exact Mass477.18
IUPAC Name(3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@H]1C[C@H](N)C(c3cc(F)ccc3F)N(Cc3cn[nH]c3)C1)C2
InChIInChI=1S/C21H25F2N7O2S/c1-33(31,32)30-10-14-9-28(12-20(14)27-30)16-5-19(24)21(17-4-15(22)2-3-18(17)23)29(11-16)8-13-6-25-26-7-13/h2-4,6-7,10,16,19,21H,5,8-9,11-12,24H2,1H3,(H,25,26)/t16-,19-,21?/m0/s1
InChIKeyBPMJLPSIIGOFAM-ZRAKIVDLSA-N
XLogP1.35
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine?
The IUPAC name of (3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine (CID 67977928) is (3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine.
What is the SMILES notation for (3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine?
The canonical SMILES for (3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine is CS(=O)(=O)n1cc2c(n1)CN([C@H]1C[C@H](N)C(c3cc(F)ccc3F)N(Cc3cn[nH]c3)C1)C2.
What is the InChIKey of (3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine?
The InChIKey is BPMJLPSIIGOFAM-ZRAKIVDLSA-N. The full InChI is InChI=1S/C21H25F2N7O2S/c1-33(31,32)30-10-14-9-28(12-20(14)27-30)16-5-19(24)21(17-4-15(22)2-3-18(17)23)29(11-16)8-13-6-25-26-7-13/h2-4,6-7,10,16,19,21H,5,8-9,11-12,24H2,1H3,(H,25,26)/t16-,19-,21?/m0/s1.
What are the key properties of (3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine?
(3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine has a molecular weight of 477.54 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(1H-pyrazol-4-ylmethyl)piperidin-3-amine is sourced from PubChem (CID 67977928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).