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

C21H27F2N5O2S — CID 67977934

IUPAC(3S,5R)-1-(cyclopropylmethyl)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)C(c3cc(F)ccc3F)N(CC3CC3)C1)C2
InChIInChI=1S/C21H27F2N5O2S/c1-31(29,30)28-10-14-9-26(12-20(14)25-28)16-7-19(24)21(27(11-16)8-13-2-3-13)17-6-15(22)4-5-18(17)23/h4-6,10,13,16,19,21H,2-3,7-9,11-12,24H2,1H3/t16-,19+,21?/m1/s1
InChIKeyPLINQEBPGJISAS-NTEFNCDNSA-N
MW451.54 g/mol
LogP1.84
Rot. Bonds5

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

(3S,5R)-1-(cyclopropylmethyl)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine (PubChem CID 67977934) has the molecular formula C21H27F2N5O2S and a molecular weight of 451.54 g/mol. Its IUPAC name is (3S,5R)-1-(cyclopropylmethyl)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine.

Molecular Properties

Compound Name(3S,5R)-1-(cyclopropylmethyl)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine
PubChem CID67977934
Molecular FormulaC21H27F2N5O2S
Molecular Weight451.54 g/mol
Exact Mass451.19
IUPAC Name(3S,5R)-1-(cyclopropylmethyl)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)C(c3cc(F)ccc3F)N(CC3CC3)C1)C2
InChIInChI=1S/C21H27F2N5O2S/c1-31(29,30)28-10-14-9-26(12-20(14)25-28)16-7-19(24)21(27(11-16)8-13-2-3-13)17-6-15(22)4-5-18(17)23/h4-6,10,13,16,19,21H,2-3,7-9,11-12,24H2,1H3/t16-,19+,21?/m1/s1
InChIKeyPLINQEBPGJISAS-NTEFNCDNSA-N
XLogP1.84
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S,5R)-1-(cyclopropylmethyl)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-(cyclopropylmethyl)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine?
The IUPAC name of (3S,5R)-1-(cyclopropylmethyl)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine (CID 67977934) is (3S,5R)-1-(cyclopropylmethyl)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine.
What is the SMILES notation for (3S,5R)-1-(cyclopropylmethyl)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine?
The canonical SMILES for (3S,5R)-1-(cyclopropylmethyl)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine is CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)C(c3cc(F)ccc3F)N(CC3CC3)C1)C2.
What is the InChIKey of (3S,5R)-1-(cyclopropylmethyl)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine?
The InChIKey is PLINQEBPGJISAS-NTEFNCDNSA-N. The full InChI is InChI=1S/C21H27F2N5O2S/c1-31(29,30)28-10-14-9-26(12-20(14)25-28)16-7-19(24)21(27(11-16)8-13-2-3-13)17-6-15(22)4-5-18(17)23/h4-6,10,13,16,19,21H,2-3,7-9,11-12,24H2,1H3/t16-,19+,21?/m1/s1.
What are the key properties of (3S,5R)-1-(cyclopropylmethyl)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine?
(3S,5R)-1-(cyclopropylmethyl)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine has a molecular weight of 451.54 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-(cyclopropylmethyl)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine is sourced from PubChem (CID 67977934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).