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

C22H25F2N7O2S — CID 67977925

IUPAC(3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(pyrimidin-5-ylmethyl)piperidin-3-amine
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)C(c3cc(F)ccc3F)N(Cc3cncnc3)C1)C2
InChIInChI=1S/C22H25F2N7O2S/c1-34(32,33)31-10-15-9-29(12-21(15)28-31)17-5-20(25)22(18-4-16(23)2-3-19(18)24)30(11-17)8-14-6-26-13-27-7-14/h2-4,6-7,10,13,17,20,22H,5,8-9,11-12,25H2,1H3/t17-,20+,22?/m1/s1
InChIKeyNUBQQPLNVAYNFW-QIFHVCNWSA-N
MW489.55 g/mol
LogP1.42
Rot. Bonds5

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

(3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(pyrimidin-5-ylmethyl)piperidin-3-amine (PubChem CID 67977925) has the molecular formula C22H25F2N7O2S and a molecular weight of 489.55 g/mol. Its IUPAC name is (3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(pyrimidin-5-ylmethyl)piperidin-3-amine.

Molecular Properties

Compound Name(3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(pyrimidin-5-ylmethyl)piperidin-3-amine
PubChem CID67977925
Molecular FormulaC22H25F2N7O2S
Molecular Weight489.55 g/mol
Exact Mass489.18
IUPAC Name(3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(pyrimidin-5-ylmethyl)piperidin-3-amine
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)C(c3cc(F)ccc3F)N(Cc3cncnc3)C1)C2
InChIInChI=1S/C22H25F2N7O2S/c1-34(32,33)31-10-15-9-29(12-21(15)28-31)17-5-20(25)22(18-4-16(23)2-3-19(18)24)30(11-17)8-14-6-26-13-27-7-14/h2-4,6-7,10,13,17,20,22H,5,8-9,11-12,25H2,1H3/t17-,20+,22?/m1/s1
InChIKeyNUBQQPLNVAYNFW-QIFHVCNWSA-N
XLogP1.42
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine
CID 118072831
US11472791, Example 10
CID 155688518
US11472791, Example 12
CID 155688639
US11472791, Example 11
CID 155688663
US11472791, Example 13
CID 155688685
Methyl N-[(1S)-2-[[4-[3-[2,5-difluoro-3-[(methylsulfonyl)amino]phenyl]-1-(1-methylethyl)-1H-pyrazol-4-yl]-2-pyrimidinyl]amino]-1-methylethyl]carbamate
CID 51033912
N-isopropyl-4-(3-(1-(methylsulfonyl)piperidin-4-yl)-1H-pyrazol-4-yl)pyrimidin-2-amine
CID 44591737
2-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-N,6-dimethylpyrimidin-4-amine
CID 56753695
5-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-5-oxido-4,6-dihydropyrrolo[3,4-c]pyrazol-5-ium
CID 71519193
5-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-2-(2-fluoro-4-methylsulfonylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole;hydrochloride
CID 71607637
N-[(3S)-1-[7-methyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-yl]pyrrolidin-3-yl]methanesulfonamide
CID 145991475
methyl N-[(2S)-1-[[4-[3-[2-fluoro-3-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 51033572

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(pyrimidin-5-ylmethyl)piperidin-3-amine?
The IUPAC name of (3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(pyrimidin-5-ylmethyl)piperidin-3-amine (CID 67977925) is (3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(pyrimidin-5-ylmethyl)piperidin-3-amine.
What is the SMILES notation for (3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(pyrimidin-5-ylmethyl)piperidin-3-amine?
The canonical SMILES for (3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(pyrimidin-5-ylmethyl)piperidin-3-amine is CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)C(c3cc(F)ccc3F)N(Cc3cncnc3)C1)C2.
What is the InChIKey of (3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(pyrimidin-5-ylmethyl)piperidin-3-amine?
The InChIKey is NUBQQPLNVAYNFW-QIFHVCNWSA-N. The full InChI is InChI=1S/C22H25F2N7O2S/c1-34(32,33)31-10-15-9-29(12-21(15)28-31)17-5-20(25)22(18-4-16(23)2-3-19(18)24)30(11-17)8-14-6-26-13-27-7-14/h2-4,6-7,10,13,17,20,22H,5,8-9,11-12,25H2,1H3/t17-,20+,22?/m1/s1.
What are the key properties of (3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(pyrimidin-5-ylmethyl)piperidin-3-amine?
(3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(pyrimidin-5-ylmethyl)piperidin-3-amine has a molecular weight of 489.55 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(pyrimidin-5-ylmethyl)piperidin-3-amine is sourced from PubChem (CID 67977925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).