(4R)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]indol-5-yl]pyrrolidin-2-one

C25H22F3N7O2S — CID 118196766

IUPAC(4R)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]indol-5-yl]pyrrolidin-2-one
SMILESO=C(c1cscn1)N1CCN([C@@H]2CC(=O)N(c3ccc4c(ccn4-c4ncc(C(F)(F)F)cn4)c3)C2)CC1
InChIInChI=1S/C25H22F3N7O2S/c26-25(27,28)17-11-29-24(30-12-17)34-4-3-16-9-18(1-2-21(16)34)35-13-19(10-22(35)36)32-5-7-33(8-6-32)23(37)20-14-38-15-31-20/h1-4,9,11-12,14-15,19H,5-8,10,13H2/t19-/m1/s1
InChIKeyDGMNRRNXVJSYCZ-LJQANCHMSA-N
MW541.56 g/mol
LogP3.46
Rot. Bonds4

About (4R)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]indol-5-yl]pyrrolidin-2-one

(4R)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]indol-5-yl]pyrrolidin-2-one (PubChem CID 118196766) has the molecular formula C25H22F3N7O2S and a molecular weight of 541.56 g/mol. Its IUPAC name is (4R)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]indol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]indol-5-yl]pyrrolidin-2-one
PubChem CID118196766
Molecular FormulaC25H22F3N7O2S
Molecular Weight541.56 g/mol
Exact Mass541.15
IUPAC Name(4R)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]indol-5-yl]pyrrolidin-2-one
SMILESO=C(c1cscn1)N1CCN([C@@H]2CC(=O)N(c3ccc4c(ccn4-c4ncc(C(F)(F)F)cn4)c3)C2)CC1
InChIInChI=1S/C25H22F3N7O2S/c26-25(27,28)17-11-29-24(30-12-17)34-4-3-16-9-18(1-2-21(16)34)35-13-19(10-22(35)36)32-5-7-33(8-6-32)23(37)20-14-38-15-31-20/h1-4,9,11-12,14-15,19H,5-8,10,13H2/t19-/m1/s1
InChIKeyDGMNRRNXVJSYCZ-LJQANCHMSA-N
XLogP3.46
TPSA87.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4R)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]indol-5-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]indol-5-yl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]indol-5-yl]pyrrolidin-2-one (CID 118196766) is (4R)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]indol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]indol-5-yl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]indol-5-yl]pyrrolidin-2-one is O=C(c1cscn1)N1CCN([C@@H]2CC(=O)N(c3ccc4c(ccn4-c4ncc(C(F)(F)F)cn4)c3)C2)CC1.
What is the InChIKey of (4R)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]indol-5-yl]pyrrolidin-2-one?
The InChIKey is DGMNRRNXVJSYCZ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H22F3N7O2S/c26-25(27,28)17-11-29-24(30-12-17)34-4-3-16-9-18(1-2-21(16)34)35-13-19(10-22(35)36)32-5-7-33(8-6-32)23(37)20-14-38-15-31-20/h1-4,9,11-12,14-15,19H,5-8,10,13H2/t19-/m1/s1.
What are the key properties of (4R)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]indol-5-yl]pyrrolidin-2-one?
(4R)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]indol-5-yl]pyrrolidin-2-one has a molecular weight of 541.56 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]indol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 118196766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).