[(2S)-1-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol

C19H20F2N4O3S — CID 157074097

IUPAC[(2S)-1-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
SMILESCc1cc(S(=O)(=O)N2CC(F)(F)C[C@H]2CO)ccc1-c1ccc2c(n1)C(N)=NC2
InChIInChI=1S/C19H20F2N4O3S/c1-11-6-14(29(27,28)25-10-19(20,21)7-13(25)9-26)3-4-15(11)16-5-2-12-8-23-18(22)17(12)24-16/h2-6,13,26H,7-10H2,1H3,(H2,22,23)/t13-/m0/s1
InChIKeyACTPXQVABHYIIW-ZDUSSCGKSA-N
MW422.46 g/mol
LogP1.67
Rot. Bonds4

About [(2S)-1-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol

[(2S)-1-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol (PubChem CID 157074097) has the molecular formula C19H20F2N4O3S and a molecular weight of 422.46 g/mol. Its IUPAC name is [(2S)-1-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
PubChem CID157074097
Molecular FormulaC19H20F2N4O3S
Molecular Weight422.46 g/mol
Exact Mass422.12
IUPAC Name[(2S)-1-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol
SMILESCc1cc(S(=O)(=O)N2CC(F)(F)C[C@H]2CO)ccc1-c1ccc2c(n1)C(N)=NC2
InChIInChI=1S/C19H20F2N4O3S/c1-11-6-14(29(27,28)25-10-19(20,21)7-13(25)9-26)3-4-15(11)16-5-2-12-8-23-18(22)17(12)24-16/h2-6,13,26H,7-10H2,1H3,(H2,22,23)/t13-/m0/s1
InChIKeyACTPXQVABHYIIW-ZDUSSCGKSA-N
XLogP1.67
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol (CID 157074097) is [(2S)-1-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol is Cc1cc(S(=O)(=O)N2CC(F)(F)C[C@H]2CO)ccc1-c1ccc2c(n1)C(N)=NC2.
What is the InChIKey of [(2S)-1-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol?
The InChIKey is ACTPXQVABHYIIW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20F2N4O3S/c1-11-6-14(29(27,28)25-10-19(20,21)7-13(25)9-26)3-4-15(11)16-5-2-12-8-23-18(22)17(12)24-16/h2-6,13,26H,7-10H2,1H3,(H2,22,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol?
[(2S)-1-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol has a molecular weight of 422.46 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(7-amino-5H-pyrrolo[3,4-b]pyridin-2-yl)-3-methylphenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methanol is sourced from PubChem (CID 157074097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).