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

C21H20ClFN6O3S — CID 139510191

IUPACN-[5-(5-chloro-3-pyridinyl)-2-pyridinyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-fluorobutanamide
SMILESCCC(F)(C(=O)Nc1ccc(-c2cncc(Cl)c2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C21H20ClFN6O3S/c1-2-21(23,17-7-8-25-20(27-17)29-33(31,32)16-4-5-16)19(30)28-18-6-3-13(11-26-18)14-9-15(22)12-24-10-14/h3,6-12,16H,2,4-5H2,1H3,(H,25,27,29)(H,26,28,30)
InChIKeyVRRWVYNPFFSFFK-UHFFFAOYSA-N
MW490.95 g/mol
LogP3.70
Rot. Bonds8

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

N-[5-(5-chloro-3-pyridinyl)-2-pyridinyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-fluorobutanamide (PubChem CID 139510191) has the molecular formula C21H20ClFN6O3S and a molecular weight of 490.95 g/mol. Its IUPAC name is N-[5-(5-chloro-3-pyridinyl)-2-pyridinyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-fluorobutanamide.

Molecular Properties

Compound NameN-[5-(5-chloro-3-pyridinyl)-2-pyridinyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-fluorobutanamide
PubChem CID139510191
Molecular FormulaC21H20ClFN6O3S
Molecular Weight490.95 g/mol
Exact Mass490.10
IUPAC NameN-[5-(5-chloro-3-pyridinyl)-2-pyridinyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-fluorobutanamide
SMILESCCC(F)(C(=O)Nc1ccc(-c2cncc(Cl)c2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C21H20ClFN6O3S/c1-2-21(23,17-7-8-25-20(27-17)29-33(31,32)16-4-5-16)19(30)28-18-6-3-13(11-26-18)14-9-15(22)12-24-10-14/h3,6-12,16H,2,4-5H2,1H3,(H,25,27,29)(H,26,28,30)
InChIKeyVRRWVYNPFFSFFK-UHFFFAOYSA-N
XLogP3.70
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-chloro-3-pyridinyl)-2-pyridinyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-fluorobutanamide?
The IUPAC name of N-[5-(5-chloro-3-pyridinyl)-2-pyridinyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-fluorobutanamide (CID 139510191) is N-[5-(5-chloro-3-pyridinyl)-2-pyridinyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-fluorobutanamide.
What is the SMILES notation for N-[5-(5-chloro-3-pyridinyl)-2-pyridinyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-fluorobutanamide?
The canonical SMILES for N-[5-(5-chloro-3-pyridinyl)-2-pyridinyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-fluorobutanamide is CCC(F)(C(=O)Nc1ccc(-c2cncc(Cl)c2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of N-[5-(5-chloro-3-pyridinyl)-2-pyridinyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-fluorobutanamide?
The InChIKey is VRRWVYNPFFSFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O3S/c1-2-21(23,17-7-8-25-20(27-17)29-33(31,32)16-4-5-16)19(30)28-18-6-3-13(11-26-18)14-9-15(22)12-24-10-14/h3,6-12,16H,2,4-5H2,1H3,(H,25,27,29)(H,26,28,30).
What are the key properties of N-[5-(5-chloro-3-pyridinyl)-2-pyridinyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-fluorobutanamide?
N-[5-(5-chloro-3-pyridinyl)-2-pyridinyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-fluorobutanamide has a molecular weight of 490.95 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-chloro-3-pyridinyl)-2-pyridinyl]-2-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]-2-fluorobutanamide is sourced from PubChem (CID 139510191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).