4-(5-chloro-3-pyridinyl)-N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-2-fluorobenzamide

C22H21ClFN5O3S — CID 139510051

IUPAC4-(5-chloro-3-pyridinyl)-N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-2-fluorobenzamide
SMILESCCC(NC(=O)c1ccc(-c2cncc(Cl)c2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H21ClFN5O3S/c1-2-19(20-7-8-26-22(28-20)29-33(31,32)16-4-5-16)27-21(30)17-6-3-13(10-18(17)24)14-9-15(23)12-25-11-14/h3,6-12,16,19H,2,4-5H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyPVVZSCXBDJSIBW-UHFFFAOYSA-N
MW489.96 g/mol
LogP4.12
Rot. Bonds8

About 4-(5-chloro-3-pyridinyl)-N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-2-fluorobenzamide

4-(5-chloro-3-pyridinyl)-N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-2-fluorobenzamide (PubChem CID 139510051) has the molecular formula C22H21ClFN5O3S and a molecular weight of 489.96 g/mol. Its IUPAC name is 4-(5-chloro-3-pyridinyl)-N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-(5-chloro-3-pyridinyl)-N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-2-fluorobenzamide
PubChem CID139510051
Molecular FormulaC22H21ClFN5O3S
Molecular Weight489.96 g/mol
Exact Mass489.10
IUPAC Name4-(5-chloro-3-pyridinyl)-N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-2-fluorobenzamide
SMILESCCC(NC(=O)c1ccc(-c2cncc(Cl)c2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H21ClFN5O3S/c1-2-19(20-7-8-26-22(28-20)29-33(31,32)16-4-5-16)27-21(30)17-6-3-13(10-18(17)24)14-9-15(23)12-25-11-14/h3,6-12,16,19H,2,4-5H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyPVVZSCXBDJSIBW-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-pyridinyl)-N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-2-fluorobenzamide?
The IUPAC name of 4-(5-chloro-3-pyridinyl)-N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-2-fluorobenzamide (CID 139510051) is 4-(5-chloro-3-pyridinyl)-N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-2-fluorobenzamide.
What is the SMILES notation for 4-(5-chloro-3-pyridinyl)-N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-2-fluorobenzamide?
The canonical SMILES for 4-(5-chloro-3-pyridinyl)-N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-2-fluorobenzamide is CCC(NC(=O)c1ccc(-c2cncc(Cl)c2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of 4-(5-chloro-3-pyridinyl)-N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-2-fluorobenzamide?
The InChIKey is PVVZSCXBDJSIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O3S/c1-2-19(20-7-8-26-22(28-20)29-33(31,32)16-4-5-16)27-21(30)17-6-3-13(10-18(17)24)14-9-15(23)12-25-11-14/h3,6-12,16,19H,2,4-5H2,1H3,(H,27,30)(H,26,28,29).
What are the key properties of 4-(5-chloro-3-pyridinyl)-N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-2-fluorobenzamide?
4-(5-chloro-3-pyridinyl)-N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-2-fluorobenzamide has a molecular weight of 489.96 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-pyridinyl)-N-[1-[2-(cyclopropylsulfonylamino)pyrimidin-4-yl]propyl]-2-fluorobenzamide is sourced from PubChem (CID 139510051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).