N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-sulfonamide

C19H21F3N6O2S2 — CID 58169234

IUPACN-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(C(F)(F)F)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C19H21F3N6O2S2/c1-18(2,3)28-32(29,30)15-7-6-13(31-15)17-23-9-11(19(20,21)22)16(25-17)24-14-8-12(26-27-14)10-4-5-10/h6-10,28H,4-5H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyMKZNPSBNOOHOKL-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.64
Rot. Bonds6

About N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-sulfonamide

N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-sulfonamide (PubChem CID 58169234) has the molecular formula C19H21F3N6O2S2 and a molecular weight of 486.55 g/mol. Its IUPAC name is N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-sulfonamide
PubChem CID58169234
Molecular FormulaC19H21F3N6O2S2
Molecular Weight486.55 g/mol
Exact Mass486.11
IUPAC NameN-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(C(F)(F)F)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIInChI=1S/C19H21F3N6O2S2/c1-18(2,3)28-32(29,30)15-7-6-13(31-15)17-23-9-11(19(20,21)22)16(25-17)24-14-8-12(26-27-14)10-4-5-10/h6-10,28H,4-5H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyMKZNPSBNOOHOKL-UHFFFAOYSA-N
XLogP4.64
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
The IUPAC name of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-sulfonamide (CID 58169234) is N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-sulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(C(F)(F)F)c(Nc3cc(C4CC4)[nH]n3)n2)s1.
What is the InChIKey of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
The InChIKey is MKZNPSBNOOHOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2S2/c1-18(2,3)28-32(29,30)15-7-6-13(31-15)17-23-9-11(19(20,21)22)16(25-17)24-14-8-12(26-27-14)10-4-5-10/h6-10,28H,4-5H2,1-3H3,(H2,23,24,25,26,27).
What are the key properties of N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-sulfonamide?
N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-sulfonamide has a molecular weight of 486.55 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 58169234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).