(3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid

C16H22F3N5O3 — CID 127023627

IUPAC(3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)N1CC[C@H]2[C@H]1CCN2c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5O.C2HF3O2/c1-10(2)17-14(20)19-9-5-11-12(19)4-8-18(11)13-15-6-3-7-16-13;3-2(4,5)1(6)7/h3,6-7,10-12H,4-5,8-9H2,1-2H3,(H,17,20);(H,6,7)/t11-,12+;/m0./s1
InChIKeyLSMMZVUIFBSSHK-ZVWHLABXSA-N
MW389.38 g/mol
LogP1.88
Rot. Bonds2

About (3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid

(3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127023627) has the molecular formula C16H22F3N5O3 and a molecular weight of 389.38 g/mol. Its IUPAC name is (3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127023627
Molecular FormulaC16H22F3N5O3
Molecular Weight389.38 g/mol
Exact Mass389.17
IUPAC Name(3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)N1CC[C@H]2[C@H]1CCN2c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5O.C2HF3O2/c1-10(2)17-14(20)19-9-5-11-12(19)4-8-18(11)13-15-6-3-7-16-13;3-2(4,5)1(6)7/h3,6-7,10-12H,4-5,8-9H2,1-2H3,(H,17,20);(H,6,7)/t11-,12+;/m0./s1
InChIKeyLSMMZVUIFBSSHK-ZVWHLABXSA-N
XLogP1.88
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127023627) is (3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)N1CC[C@H]2[C@H]1CCN2c1ncccn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LSMMZVUIFBSSHK-ZVWHLABXSA-N. The full InChI is InChI=1S/C14H21N5O.C2HF3O2/c1-10(2)17-14(20)19-9-5-11-12(19)4-8-18(11)13-15-6-3-7-16-13;3-2(4,5)1(6)7/h3,6-7,10-12H,4-5,8-9H2,1-2H3,(H,17,20);(H,6,7)/t11-,12+;/m0./s1.
What are the key properties of (3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 389.38 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-propan-2-yl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).