N-[4-[6-chloro-3-(2-morpholin-4-ylethylamino)pyrazolo[4,3-c]pyridin-1-yl]-3-(difluoromethoxy)phenyl]propane-1-sulfonamide

C22H27ClF2N6O4S — CID 174297745

IUPACN-[4-[6-chloro-3-(2-morpholin-4-ylethylamino)pyrazolo[4,3-c]pyridin-1-yl]-3-(difluoromethoxy)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(-n2nc(NCCN3CCOCC3)c3cnc(Cl)cc32)c(OC(F)F)c1
InChIInChI=1S/C22H27ClF2N6O4S/c1-2-11-36(32,33)29-15-3-4-17(19(12-15)35-22(24)25)31-18-13-20(23)27-14-16(18)21(28-31)26-5-6-30-7-9-34-10-8-30/h3-4,12-14,22,29H,2,5-11H2,1H3,(H,26,28)
InChIKeyYGJMBPYYOGONKC-UHFFFAOYSA-N
MW545.01 g/mol
LogP3.57
Rot. Bonds11

About N-[4-[6-chloro-3-(2-morpholin-4-ylethylamino)pyrazolo[4,3-c]pyridin-1-yl]-3-(difluoromethoxy)phenyl]propane-1-sulfonamide

N-[4-[6-chloro-3-(2-morpholin-4-ylethylamino)pyrazolo[4,3-c]pyridin-1-yl]-3-(difluoromethoxy)phenyl]propane-1-sulfonamide (PubChem CID 174297745) has the molecular formula C22H27ClF2N6O4S and a molecular weight of 545.01 g/mol. Its IUPAC name is N-[4-[6-chloro-3-(2-morpholin-4-ylethylamino)pyrazolo[4,3-c]pyridin-1-yl]-3-(difluoromethoxy)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[6-chloro-3-(2-morpholin-4-ylethylamino)pyrazolo[4,3-c]pyridin-1-yl]-3-(difluoromethoxy)phenyl]propane-1-sulfonamide
PubChem CID174297745
Molecular FormulaC22H27ClF2N6O4S
Molecular Weight545.01 g/mol
Exact Mass544.15
IUPAC NameN-[4-[6-chloro-3-(2-morpholin-4-ylethylamino)pyrazolo[4,3-c]pyridin-1-yl]-3-(difluoromethoxy)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(-n2nc(NCCN3CCOCC3)c3cnc(Cl)cc32)c(OC(F)F)c1
InChIInChI=1S/C22H27ClF2N6O4S/c1-2-11-36(32,33)29-15-3-4-17(19(12-15)35-22(24)25)31-18-13-20(23)27-14-16(18)21(28-31)26-5-6-30-7-9-34-10-8-30/h3-4,12-14,22,29H,2,5-11H2,1H3,(H,26,28)
InChIKeyYGJMBPYYOGONKC-UHFFFAOYSA-N
XLogP3.57
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.01
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[4-[6-chloro-3-(2-morpholin-4-ylethylamino)pyrazolo[4,3-c]pyridin-1-yl]-3-(difluoromethoxy)phenyl]propane-1-sulfonamide?
The IUPAC name of N-[4-[6-chloro-3-(2-morpholin-4-ylethylamino)pyrazolo[4,3-c]pyridin-1-yl]-3-(difluoromethoxy)phenyl]propane-1-sulfonamide (CID 174297745) is N-[4-[6-chloro-3-(2-morpholin-4-ylethylamino)pyrazolo[4,3-c]pyridin-1-yl]-3-(difluoromethoxy)phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-[6-chloro-3-(2-morpholin-4-ylethylamino)pyrazolo[4,3-c]pyridin-1-yl]-3-(difluoromethoxy)phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[4-[6-chloro-3-(2-morpholin-4-ylethylamino)pyrazolo[4,3-c]pyridin-1-yl]-3-(difluoromethoxy)phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(-n2nc(NCCN3CCOCC3)c3cnc(Cl)cc32)c(OC(F)F)c1.
What is the InChIKey of N-[4-[6-chloro-3-(2-morpholin-4-ylethylamino)pyrazolo[4,3-c]pyridin-1-yl]-3-(difluoromethoxy)phenyl]propane-1-sulfonamide?
The InChIKey is YGJMBPYYOGONKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF2N6O4S/c1-2-11-36(32,33)29-15-3-4-17(19(12-15)35-22(24)25)31-18-13-20(23)27-14-16(18)21(28-31)26-5-6-30-7-9-34-10-8-30/h3-4,12-14,22,29H,2,5-11H2,1H3,(H,26,28).
What are the key properties of N-[4-[6-chloro-3-(2-morpholin-4-ylethylamino)pyrazolo[4,3-c]pyridin-1-yl]-3-(difluoromethoxy)phenyl]propane-1-sulfonamide?
N-[4-[6-chloro-3-(2-morpholin-4-ylethylamino)pyrazolo[4,3-c]pyridin-1-yl]-3-(difluoromethoxy)phenyl]propane-1-sulfonamide has a molecular weight of 545.01 g/mol, XLogP of 3.57, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-chloro-3-(2-morpholin-4-ylethylamino)pyrazolo[4,3-c]pyridin-1-yl]-3-(difluoromethoxy)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 174297745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).