2,6-difluoro-N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide

C27H29F2N7O3S — CID 58252020

IUPAC2,6-difluoro-N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(N5CCN(C)CC5)nc4)cc3c2)c1F
InChIInChI=1S/C27H29F2N7O3S/c1-3-12-40(38,39)34-21-6-5-20(28)24(25(21)29)27(37)32-19-13-18-14-22(33-26(18)31-16-19)17-4-7-23(30-15-17)36-10-8-35(2)9-11-36/h4-7,13-16,34H,3,8-12H2,1-2H3,(H,31,33)(H,32,37)
InChIKeySJQLKDRSMPWAIG-UHFFFAOYSA-N
MW569.64 g/mol
LogP4.06
Rot. Bonds8

About 2,6-difluoro-N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide

2,6-difluoro-N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide (PubChem CID 58252020) has the molecular formula C27H29F2N7O3S and a molecular weight of 569.64 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide
PubChem CID58252020
Molecular FormulaC27H29F2N7O3S
Molecular Weight569.64 g/mol
Exact Mass569.20
IUPAC Name2,6-difluoro-N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(N5CCN(C)CC5)nc4)cc3c2)c1F
InChIInChI=1S/C27H29F2N7O3S/c1-3-12-40(38,39)34-21-6-5-20(28)24(25(21)29)27(37)32-19-13-18-14-22(33-26(18)31-16-19)17-4-7-23(30-15-17)36-10-8-35(2)9-11-36/h4-7,13-16,34H,3,8-12H2,1-2H3,(H,31,33)(H,32,37)
InChIKeySJQLKDRSMPWAIG-UHFFFAOYSA-N
XLogP4.06
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide?
The IUPAC name of 2,6-difluoro-N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide (CID 58252020) is 2,6-difluoro-N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for 2,6-difluoro-N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide?
The canonical SMILES for 2,6-difluoro-N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(N5CCN(C)CC5)nc4)cc3c2)c1F.
What is the InChIKey of 2,6-difluoro-N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide?
The InChIKey is SJQLKDRSMPWAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O3S/c1-3-12-40(38,39)34-21-6-5-20(28)24(25(21)29)27(37)32-19-13-18-14-22(33-26(18)31-16-19)17-4-7-23(30-15-17)36-10-8-35(2)9-11-36/h4-7,13-16,34H,3,8-12H2,1-2H3,(H,31,33)(H,32,37).
What are the key properties of 2,6-difluoro-N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide?
2,6-difluoro-N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide has a molecular weight of 569.64 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 58252020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).