5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide

C16H14ClF3N6O2S2 — CID 58169151

IUPAC5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
SMILESO=S(=O)(NCC(F)(F)F)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C16H14ClF3N6O2S2/c17-9-6-21-15(24-14(9)23-12-5-10(25-26-12)8-1-2-8)11-3-4-13(29-11)30(27,28)22-7-16(18,19)20/h3-6,8,22H,1-2,7H2,(H2,21,23,24,25,26)
InChIKeyKAPRVCPWYNISJP-UHFFFAOYSA-N
MW478.91 g/mol
LogP4.04
Rot. Bonds7

About 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide

5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide (PubChem CID 58169151) has the molecular formula C16H14ClF3N6O2S2 and a molecular weight of 478.91 g/mol. Its IUPAC name is 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
PubChem CID58169151
Molecular FormulaC16H14ClF3N6O2S2
Molecular Weight478.91 g/mol
Exact Mass478.03
IUPAC Name5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
SMILESO=S(=O)(NCC(F)(F)F)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C16H14ClF3N6O2S2/c17-9-6-21-15(24-14(9)23-12-5-10(25-26-12)8-1-2-8)11-3-4-13(29-11)30(27,28)22-7-16(18,19)20/h3-6,8,22H,1-2,7H2,(H2,21,23,24,25,26)
InChIKeyKAPRVCPWYNISJP-UHFFFAOYSA-N
XLogP4.04
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide?
The IUPAC name of 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide (CID 58169151) is 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide is O=S(=O)(NCC(F)(F)F)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.
What is the InChIKey of 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide?
The InChIKey is KAPRVCPWYNISJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N6O2S2/c17-9-6-21-15(24-14(9)23-12-5-10(25-26-12)8-1-2-8)11-3-4-13(29-11)30(27,28)22-7-16(18,19)20/h3-6,8,22H,1-2,7H2,(H2,21,23,24,25,26).
What are the key properties of 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide?
5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide has a molecular weight of 478.91 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 58169151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).