4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide

C28H29F2N7O2S — CID 72661513

IUPAC4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide
SMILESNC1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(Sc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)C1
InChIInChI=1S/C28H29F2N7O2S/c29-16-9-17(30)11-21(10-16)40-22-13-24-26(32-14-22)35-36-27(24)34-28(38)23-2-1-20(37-6-3-18(31)15-37)12-25(23)33-19-4-7-39-8-5-19/h1-2,9-14,18-19,33H,3-8,15,31H2,(H2,32,34,35,36,38)
InChIKeyJCXMURUUBWONEA-UHFFFAOYSA-N
MW565.65 g/mol
LogP4.77
Rot. Bonds7

About 4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide

4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 72661513) has the molecular formula C28H29F2N7O2S and a molecular weight of 565.65 g/mol. Its IUPAC name is 4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound Name4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide
PubChem CID72661513
Molecular FormulaC28H29F2N7O2S
Molecular Weight565.65 g/mol
Exact Mass565.21
IUPAC Name4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide
SMILESNC1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(Sc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)C1
InChIInChI=1S/C28H29F2N7O2S/c29-16-9-17(30)11-21(10-16)40-22-13-24-26(32-14-22)35-36-27(24)34-28(38)23-2-1-20(37-6-3-18(31)15-37)12-25(23)33-19-4-7-39-8-5-19/h1-2,9-14,18-19,33H,3-8,15,31H2,(H2,32,34,35,36,38)
InChIKeyJCXMURUUBWONEA-UHFFFAOYSA-N
XLogP4.77
TPSA121.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide?
The IUPAC name of 4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide (CID 72661513) is 4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for 4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for 4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide is NC1CCN(c2ccc(C(=O)Nc3[nH]nc4ncc(Sc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)C1.
What is the InChIKey of 4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide?
The InChIKey is JCXMURUUBWONEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O2S/c29-16-9-17(30)11-21(10-16)40-22-13-24-26(32-14-22)35-36-27(24)34-28(38)23-2-1-20(37-6-3-18(31)15-37)12-25(23)33-19-4-7-39-8-5-19/h1-2,9-14,18-19,33H,3-8,15,31H2,(H2,32,34,35,36,38).
What are the key properties of 4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide?
4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 565.65 g/mol, XLogP of 4.77, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopyrrolidin-1-yl)-N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 72661513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).