N-(3-chloro-4-fluorophenyl)-5-(5-methylsulfonyl-3-pyridinyl)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine

C21H15ClF4N6O2S — CID 59353247

IUPACN-(3-chloro-4-fluorophenyl)-5-(5-methylsulfonyl-3-pyridinyl)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine
SMILESCc1cc(C(F)(F)F)nn1-c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C21H15ClF4N6O2S/c1-11-5-18(21(24,25)26)31-32(11)19-15(12-6-14(9-27-8-12)35(2,33)34)10-28-20(30-19)29-13-3-4-17(23)16(22)7-13/h3-10H,1-2H3,(H,28,29,30)
InChIKeyPDJDGKKKIDKOJV-UHFFFAOYSA-N
MW526.90 g/mol
LogP4.99
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-5-(5-methylsulfonyl-3-pyridinyl)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine

N-(3-chloro-4-fluorophenyl)-5-(5-methylsulfonyl-3-pyridinyl)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine (PubChem CID 59353247) has the molecular formula C21H15ClF4N6O2S and a molecular weight of 526.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-(5-methylsulfonyl-3-pyridinyl)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-5-(5-methylsulfonyl-3-pyridinyl)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine
PubChem CID59353247
Molecular FormulaC21H15ClF4N6O2S
Molecular Weight526.90 g/mol
Exact Mass526.06
IUPAC NameN-(3-chloro-4-fluorophenyl)-5-(5-methylsulfonyl-3-pyridinyl)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine
SMILESCc1cc(C(F)(F)F)nn1-c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C21H15ClF4N6O2S/c1-11-5-18(21(24,25)26)31-32(11)19-15(12-6-14(9-27-8-12)35(2,33)34)10-28-20(30-19)29-13-3-4-17(23)16(22)7-13/h3-10H,1-2H3,(H,28,29,30)
InChIKeyPDJDGKKKIDKOJV-UHFFFAOYSA-N
XLogP4.99
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.90
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-(5-methylsulfonyl-3-pyridinyl)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-(5-methylsulfonyl-3-pyridinyl)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine (CID 59353247) is N-(3-chloro-4-fluorophenyl)-5-(5-methylsulfonyl-3-pyridinyl)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-(5-methylsulfonyl-3-pyridinyl)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-(5-methylsulfonyl-3-pyridinyl)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine is Cc1cc(C(F)(F)F)nn1-c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(S(C)(=O)=O)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-(5-methylsulfonyl-3-pyridinyl)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine?
The InChIKey is PDJDGKKKIDKOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N6O2S/c1-11-5-18(21(24,25)26)31-32(11)19-15(12-6-14(9-27-8-12)35(2,33)34)10-28-20(30-19)29-13-3-4-17(23)16(22)7-13/h3-10H,1-2H3,(H,28,29,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-5-(5-methylsulfonyl-3-pyridinyl)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine?
N-(3-chloro-4-fluorophenyl)-5-(5-methylsulfonyl-3-pyridinyl)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine has a molecular weight of 526.90 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-5-(5-methylsulfonyl-3-pyridinyl)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 59353247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).