N-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide

C20H18ClFN6O2S — CID 52935601

IUPACN-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)nc4)nc3F)c2c1
InChIInChI=1S/C20H18ClFN6O2S/c1-31(29,30)28-15-7-16-14(10-25-20(16)26-11-15)6-13-3-5-18(27-19(13)22)24-9-12-2-4-17(21)23-8-12/h2-5,7-8,10-11,28H,6,9H2,1H3,(H,24,27)(H,25,26)
InChIKeyKIYZZSWMJCJKKW-UHFFFAOYSA-N
MW460.92 g/mol
LogP3.72
Rot. Bonds7

About N-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide

N-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide (PubChem CID 52935601) has the molecular formula C20H18ClFN6O2S and a molecular weight of 460.92 g/mol. Its IUPAC name is N-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide
PubChem CID52935601
Molecular FormulaC20H18ClFN6O2S
Molecular Weight460.92 g/mol
Exact Mass460.09
IUPAC NameN-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)nc4)nc3F)c2c1
InChIInChI=1S/C20H18ClFN6O2S/c1-31(29,30)28-15-7-16-14(10-25-20(16)26-11-15)6-13-3-5-18(27-19(13)22)24-9-12-2-4-17(21)23-8-12/h2-5,7-8,10-11,28H,6,9H2,1H3,(H,24,27)(H,25,26)
InChIKeyKIYZZSWMJCJKKW-UHFFFAOYSA-N
XLogP3.72
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide?
The IUPAC name of N-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide (CID 52935601) is N-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide?
The canonical SMILES for N-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide is CS(=O)(=O)Nc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)nc4)nc3F)c2c1.
What is the InChIKey of N-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide?
The InChIKey is KIYZZSWMJCJKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6O2S/c1-31(29,30)28-15-7-16-14(10-25-20(16)26-11-15)6-13-3-5-18(27-19(13)22)24-9-12-2-4-17(21)23-8-12/h2-5,7-8,10-11,28H,6,9H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide?
N-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide has a molecular weight of 460.92 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[(6-chloro-3-pyridinyl)methylamino]-2-fluoro-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanesulfonamide is sourced from PubChem (CID 52935601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).