N-[3-[5-[2-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-2-sulfonamide

C44H46F2N12O6S — CID 166899598

IUPACN-[3-[5-[2-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(N5CCN(C(=O)CN6CCC(c7ccc8c(N9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)nc4)cc23)c1F
InChIInChI=1S/C44H46F2N12O6S/c1-25(2)65(63,64)53-34-7-6-33(45)38(39(34)46)40(61)32-23-48-41-31(32)18-28(20-47-41)29-21-49-43(50-22-29)57-16-14-56(15-17-57)37(60)24-55-11-8-26(9-12-55)27-4-5-30-35(19-27)54(3)52-42(30)58-13-10-36(59)51-44(58)62/h4-7,18-23,25-26,53H,8-17,24H2,1-3H3,(H,47,48)(H,51,59,62)
InChIKeyNBVBOEDKFDLBNH-UHFFFAOYSA-N
MW908.99 g/mol
LogP4.54
Rot. Bonds11

About N-[3-[5-[2-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-2-sulfonamide

N-[3-[5-[2-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-2-sulfonamide (PubChem CID 166899598) has the molecular formula C44H46F2N12O6S and a molecular weight of 908.99 g/mol. Its IUPAC name is N-[3-[5-[2-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-[2-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-2-sulfonamide
PubChem CID166899598
Molecular FormulaC44H46F2N12O6S
Molecular Weight908.99 g/mol
Exact Mass908.34
IUPAC NameN-[3-[5-[2-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(N5CCN(C(=O)CN6CCC(c7ccc8c(N9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)nc4)cc23)c1F
InChIInChI=1S/C44H46F2N12O6S/c1-25(2)65(63,64)53-34-7-6-33(45)38(39(34)46)40(61)32-23-48-41-31(32)18-28(20-47-41)29-21-49-43(50-22-29)57-16-14-56(15-17-57)37(60)24-55-11-8-26(9-12-55)27-4-5-30-35(19-27)54(3)52-42(30)58-13-10-36(59)51-44(58)62/h4-7,18-23,25-26,53H,8-17,24H2,1-3H3,(H,47,48)(H,51,59,62)
InChIKeyNBVBOEDKFDLBNH-UHFFFAOYSA-N
XLogP4.54
TPSA211.72 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.99
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze N-[3-[5-[2-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-2-sulfonamide?
The IUPAC name of N-[3-[5-[2-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-2-sulfonamide (CID 166899598) is N-[3-[5-[2-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-[5-[2-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-[5-[2-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(N5CCN(C(=O)CN6CCC(c7ccc8c(N9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)nc4)cc23)c1F.
What is the InChIKey of N-[3-[5-[2-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-2-sulfonamide?
The InChIKey is NBVBOEDKFDLBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46F2N12O6S/c1-25(2)65(63,64)53-34-7-6-33(45)38(39(34)46)40(61)32-23-48-41-31(32)18-28(20-47-41)29-21-49-43(50-22-29)57-16-14-56(15-17-57)37(60)24-55-11-8-26(9-12-55)27-4-5-30-35(19-27)54(3)52-42(30)58-13-10-36(59)51-44(58)62/h4-7,18-23,25-26,53H,8-17,24H2,1-3H3,(H,47,48)(H,51,59,62).
What are the key properties of N-[3-[5-[2-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-2-sulfonamide?
N-[3-[5-[2-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-2-sulfonamide has a molecular weight of 908.99 g/mol, XLogP of 4.54, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[4-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-2-sulfonamide is sourced from PubChem (CID 166899598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).