(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide

C37H35F4N9O5S — CID 134338294

IUPAC(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1cnc2c(cnn2C)c1)c1ccc2c(ccn2C)c1
InChIInChI=1S/C37H35F4N9O5S/c1-47-8-7-23-15-29(5-6-33(23)47)48(2)35(51)31(13-21-9-25(38)17-26(39)10-21)44-37(53)46-56(54,55)45-32(14-22-11-27(40)18-28(41)12-22)36(52)49(3)30-16-24-19-43-50(4)34(24)42-20-30/h5-12,15-20,31-32,45H,13-14H2,1-4H3,(H2,44,46,53)/t31-,32-/m0/s1
InChIKeyBIZWSHZTIOZXHC-ACHIHNKUSA-N
MW793.80 g/mol
LogP4.00
Rot. Bonds12

About (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide

(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide (PubChem CID 134338294) has the molecular formula C37H35F4N9O5S and a molecular weight of 793.80 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide
PubChem CID134338294
Molecular FormulaC37H35F4N9O5S
Molecular Weight793.80 g/mol
Exact Mass793.24
IUPAC Name(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide
SMILESCN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1cnc2c(cnn2C)c1)c1ccc2c(ccn2C)c1
InChIInChI=1S/C37H35F4N9O5S/c1-47-8-7-23-15-29(5-6-33(23)47)48(2)35(51)31(13-21-9-25(38)17-26(39)10-21)44-37(53)46-56(54,55)45-32(14-22-11-27(40)18-28(41)12-22)36(52)49(3)30-16-24-19-43-50(4)34(24)42-20-30/h5-12,15-20,31-32,45H,13-14H2,1-4H3,(H2,44,46,53)/t31-,32-/m0/s1
InChIKeyBIZWSHZTIOZXHC-ACHIHNKUSA-N
XLogP4.00
TPSA163.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500793.80
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide (CID 134338294) is (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide is CN(C(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NS(=O)(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N(C)c1cnc2c(cnn2C)c1)c1ccc2c(ccn2C)c1.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide?
The InChIKey is BIZWSHZTIOZXHC-ACHIHNKUSA-N. The full InChI is InChI=1S/C37H35F4N9O5S/c1-47-8-7-23-15-29(5-6-33(23)47)48(2)35(51)31(13-21-9-25(38)17-26(39)10-21)44-37(53)46-56(54,55)45-32(14-22-11-27(40)18-28(41)12-22)36(52)49(3)30-16-24-19-43-50(4)34(24)42-20-30/h5-12,15-20,31-32,45H,13-14H2,1-4H3,(H2,44,46,53)/t31-,32-/m0/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide?
(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide has a molecular weight of 793.80 g/mol, XLogP of 4.00, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-[methyl-(1-methylpyrazolo[3,4-b]pyridin-5-yl)amino]-1-oxopropan-2-yl]sulfamoylcarbamoylamino]-N-methyl-N-(1-methylindol-5-yl)propanamide is sourced from PubChem (CID 134338294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).