4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide

C23H25ClFN5O3S — CID 118211373

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NCCNS(C)(=O)=O
InChIInChI=1S/C23H25ClFN5O3S/c1-14(2)17-13-28-21(16-10-15(24)4-5-19(16)25)11-22(17)30-20-6-7-26-12-18(20)23(31)27-8-9-29-34(3,32)33/h4-7,10-14,29H,8-9H2,1-3H3,(H,27,31)(H,26,28,30)
InChIKeyATSRJSICZUBQJU-UHFFFAOYSA-N
MW506.00 g/mol
LogP4.08
Rot. Bonds9

About 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide (PubChem CID 118211373) has the molecular formula C23H25ClFN5O3S and a molecular weight of 506.00 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide
PubChem CID118211373
Molecular FormulaC23H25ClFN5O3S
Molecular Weight506.00 g/mol
Exact Mass505.14
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide
SMILESCC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NCCNS(C)(=O)=O
InChIInChI=1S/C23H25ClFN5O3S/c1-14(2)17-13-28-21(16-10-15(24)4-5-19(16)25)11-22(17)30-20-6-7-26-12-18(20)23(31)27-8-9-29-34(3,32)33/h4-7,10-14,29H,8-9H2,1-3H3,(H,27,31)(H,26,28,30)
InChIKeyATSRJSICZUBQJU-UHFFFAOYSA-N
XLogP4.08
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide (CID 118211373) is 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide is CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NCCNS(C)(=O)=O.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide?
The InChIKey is ATSRJSICZUBQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O3S/c1-14(2)17-13-28-21(16-10-15(24)4-5-19(16)25)11-22(17)30-20-6-7-26-12-18(20)23(31)27-8-9-29-34(3,32)33/h4-7,10-14,29H,8-9H2,1-3H3,(H,27,31)(H,26,28,30).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide has a molecular weight of 506.00 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]-N-[2-(methanesulfonamido)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 118211373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).