2-[5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidine-5-carboxamide

C19H17F6N5O3S — CID 87187462

IUPAC2-[5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2CC3CN(S(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3C2)nc1
InChIInChI=1S/C19H17F6N5O3S/c20-18(21,22)13-1-14(19(23,24)25)3-15(2-13)34(32,33)30-8-11-6-29(7-12(11)9-30)17-27-4-10(5-28-17)16(26)31/h1-5,11-12H,6-9H2,(H2,26,31)
InChIKeyPJZNJLUUYJWSER-UHFFFAOYSA-N
MW509.43 g/mol
LogP2.37
Rot. Bonds4

About 2-[5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidine-5-carboxamide

2-[5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidine-5-carboxamide (PubChem CID 87187462) has the molecular formula C19H17F6N5O3S and a molecular weight of 509.43 g/mol. Its IUPAC name is 2-[5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidine-5-carboxamide
PubChem CID87187462
Molecular FormulaC19H17F6N5O3S
Molecular Weight509.43 g/mol
Exact Mass509.10
IUPAC Name2-[5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N2CC3CN(S(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3C2)nc1
InChIInChI=1S/C19H17F6N5O3S/c20-18(21,22)13-1-14(19(23,24)25)3-15(2-13)34(32,33)30-8-11-6-29(7-12(11)9-30)17-27-4-10(5-28-17)16(26)31/h1-5,11-12H,6-9H2,(H2,26,31)
InChIKeyPJZNJLUUYJWSER-UHFFFAOYSA-N
XLogP2.37
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidine-5-carboxamide (CID 87187462) is 2-[5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidine-5-carboxamide is NC(=O)c1cnc(N2CC3CN(S(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3C2)nc1.
What is the InChIKey of 2-[5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidine-5-carboxamide?
The InChIKey is PJZNJLUUYJWSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N5O3S/c20-18(21,22)13-1-14(19(23,24)25)3-15(2-13)34(32,33)30-8-11-6-29(7-12(11)9-30)17-27-4-10(5-28-17)16(26)31/h1-5,11-12H,6-9H2,(H2,26,31).
What are the key properties of 2-[5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidine-5-carboxamide?
2-[5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidine-5-carboxamide has a molecular weight of 509.43 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 87187462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).