N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]phenyl]propane-2-sulfonamide

C26H26F2N6O3S — CID 168735332

IUPACN-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ccc(-c4ccc(N5CCNCC5)nc4)nc23)c1F
InChIInChI=1S/C26H26F2N6O3S/c1-15(2)38(36,37)33-20-5-4-18(27)23(24(20)28)26(35)17-14-30-21-7-6-19(32-25(17)21)16-3-8-22(31-13-16)34-11-9-29-10-12-34/h3-8,13-15,29-30,33H,9-12H2,1-2H3
InChIKeyHVNPYHAHKSLMBX-UHFFFAOYSA-N
MW540.60 g/mol
LogP3.69
Rot. Bonds7

About N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]phenyl]propane-2-sulfonamide

N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]phenyl]propane-2-sulfonamide (PubChem CID 168735332) has the molecular formula C26H26F2N6O3S and a molecular weight of 540.60 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]phenyl]propane-2-sulfonamide
PubChem CID168735332
Molecular FormulaC26H26F2N6O3S
Molecular Weight540.60 g/mol
Exact Mass540.18
IUPAC NameN-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ccc(-c4ccc(N5CCNCC5)nc4)nc23)c1F
InChIInChI=1S/C26H26F2N6O3S/c1-15(2)38(36,37)33-20-5-4-18(27)23(24(20)28)26(35)17-14-30-21-7-6-19(32-25(17)21)16-3-8-22(31-13-16)34-11-9-29-10-12-34/h3-8,13-15,29-30,33H,9-12H2,1-2H3
InChIKeyHVNPYHAHKSLMBX-UHFFFAOYSA-N
XLogP3.69
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]phenyl]propane-2-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]phenyl]propane-2-sulfonamide (CID 168735332) is N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ccc(-c4ccc(N5CCNCC5)nc4)nc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]phenyl]propane-2-sulfonamide?
The InChIKey is HVNPYHAHKSLMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O3S/c1-15(2)38(36,37)33-20-5-4-18(27)23(24(20)28)26(35)17-14-30-21-7-6-19(32-25(17)21)16-3-8-22(31-13-16)34-11-9-29-10-12-34/h3-8,13-15,29-30,33H,9-12H2,1-2H3.
What are the key properties of N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]phenyl]propane-2-sulfonamide?
N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]phenyl]propane-2-sulfonamide has a molecular weight of 540.60 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(6-piperazin-1-yl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridine-3-carbonyl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 168735332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).