N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]benzamide

C32H27F8N7O4S — CID 86680573

IUPACN-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]benzamide
SMILESO=C(Nc1[nH]nc2ncc(Sc3cc(F)cc(F)c3)cc12)c1ccc(N2CC[C@H](NC(=O)C(F)(F)F)C2)cc1N(C(=O)C(F)(F)F)C1CCOCC1
InChIInChI=1S/C32H27F8N7O4S/c33-16-9-17(34)11-21(10-16)52-22-13-24-26(41-14-22)44-45-27(24)43-28(48)23-2-1-20(46-6-3-18(15-46)42-29(49)31(35,36)37)12-25(23)47(30(50)32(38,39)40)19-4-7-51-8-5-19/h1-2,9-14,18-19H,3-8,15H2,(H,42,49)(H2,41,43,44,45,48)/t18-/m0/s1
InChIKeyWVPNKOODAQAKJB-SFHVURJKSA-N
MW757.66 g/mol
LogP5.97
Rot. Bonds8

About N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]benzamide

N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]benzamide (PubChem CID 86680573) has the molecular formula C32H27F8N7O4S and a molecular weight of 757.66 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]benzamide
PubChem CID86680573
Molecular FormulaC32H27F8N7O4S
Molecular Weight757.66 g/mol
Exact Mass757.17
IUPAC NameN-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]benzamide
SMILESO=C(Nc1[nH]nc2ncc(Sc3cc(F)cc(F)c3)cc12)c1ccc(N2CC[C@H](NC(=O)C(F)(F)F)C2)cc1N(C(=O)C(F)(F)F)C1CCOCC1
InChIInChI=1S/C32H27F8N7O4S/c33-16-9-17(34)11-21(10-16)52-22-13-24-26(41-14-22)44-45-27(24)43-28(48)23-2-1-20(46-6-3-18(15-46)42-29(49)31(35,36)37)12-25(23)47(30(50)32(38,39)40)19-4-7-51-8-5-19/h1-2,9-14,18-19H,3-8,15H2,(H,42,49)(H2,41,43,44,45,48)/t18-/m0/s1
InChIKeyWVPNKOODAQAKJB-SFHVURJKSA-N
XLogP5.97
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.66
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]benzamide?
The IUPAC name of N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]benzamide (CID 86680573) is N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]benzamide.
What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]benzamide?
The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]benzamide is O=C(Nc1[nH]nc2ncc(Sc3cc(F)cc(F)c3)cc12)c1ccc(N2CC[C@H](NC(=O)C(F)(F)F)C2)cc1N(C(=O)C(F)(F)F)C1CCOCC1.
What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]benzamide?
The InChIKey is WVPNKOODAQAKJB-SFHVURJKSA-N. The full InChI is InChI=1S/C32H27F8N7O4S/c33-16-9-17(34)11-21(10-16)52-22-13-24-26(41-14-22)44-45-27(24)43-28(48)23-2-1-20(46-6-3-18(15-46)42-29(49)31(35,36)37)12-25(23)47(30(50)32(38,39)40)19-4-7-51-8-5-19/h1-2,9-14,18-19H,3-8,15H2,(H,42,49)(H2,41,43,44,45,48)/t18-/m0/s1.
What are the key properties of N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]benzamide?
N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]benzamide has a molecular weight of 757.66 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-difluorophenyl)sulfanyl-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[(3S)-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 86680573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).