N-[4-(5-chloro-3-pyridinyl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide

C22H21ClFN5O3S — CID 139503411

IUPACN-[4-(5-chloro-3-pyridinyl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cncc(Cl)c2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H21ClFN5O3S/c1-2-17(19-7-8-26-22(28-19)29-33(31,32)16-4-5-16)21(30)27-20-6-3-13(10-18(20)24)14-9-15(23)12-25-11-14/h3,6-12,16-17H,2,4-5H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyIJYQEFLZDWIXTE-UHFFFAOYSA-N
MW489.96 g/mol
LogP4.37
Rot. Bonds8

About N-[4-(5-chloro-3-pyridinyl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide

N-[4-(5-chloro-3-pyridinyl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide (PubChem CID 139503411) has the molecular formula C22H21ClFN5O3S and a molecular weight of 489.96 g/mol. Its IUPAC name is N-[4-(5-chloro-3-pyridinyl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide.

Molecular Properties

Compound NameN-[4-(5-chloro-3-pyridinyl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide
PubChem CID139503411
Molecular FormulaC22H21ClFN5O3S
Molecular Weight489.96 g/mol
Exact Mass489.10
IUPAC NameN-[4-(5-chloro-3-pyridinyl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cncc(Cl)c2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H21ClFN5O3S/c1-2-17(19-7-8-26-22(28-19)29-33(31,32)16-4-5-16)21(30)27-20-6-3-13(10-18(20)24)14-9-15(23)12-25-11-14/h3,6-12,16-17H,2,4-5H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyIJYQEFLZDWIXTE-UHFFFAOYSA-N
XLogP4.37
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-chloro-3-pyridinyl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide?
The IUPAC name of N-[4-(5-chloro-3-pyridinyl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide (CID 139503411) is N-[4-(5-chloro-3-pyridinyl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide.
What is the SMILES notation for N-[4-(5-chloro-3-pyridinyl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide?
The canonical SMILES for N-[4-(5-chloro-3-pyridinyl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide is CCC(C(=O)Nc1ccc(-c2cncc(Cl)c2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of N-[4-(5-chloro-3-pyridinyl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide?
The InChIKey is IJYQEFLZDWIXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O3S/c1-2-17(19-7-8-26-22(28-19)29-33(31,32)16-4-5-16)21(30)27-20-6-3-13(10-18(20)24)14-9-15(23)12-25-11-14/h3,6-12,16-17H,2,4-5H2,1H3,(H,27,30)(H,26,28,29).
What are the key properties of N-[4-(5-chloro-3-pyridinyl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide?
N-[4-(5-chloro-3-pyridinyl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide has a molecular weight of 489.96 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chloro-3-pyridinyl)-2-fluorophenyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]butanamide is sourced from PubChem (CID 139503411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).