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

C19H26F3N5O4 — CID 155834634

IUPAC(3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC[C@@H]3[C@@H]2CCN3C(=O)NC2CCCC2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O2.C2HF3O2/c1-24-16-10-15(18-11-19-16)21-8-6-14-13(21)7-9-22(14)17(23)20-12-4-2-3-5-12;3-2(4,5)1(6)7/h10-14H,2-9H2,1H3,(H,20,23);(H,6,7)/t13-,14+;/m0./s1
InChIKeyCPDHMCIJQFCQPV-LMRHVHIWSA-N
MW445.44 g/mol
LogP2.42
Rot. Bonds3

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

(3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155834634) has the molecular formula C19H26F3N5O4 and a molecular weight of 445.44 g/mol. Its IUPAC name is (3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-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-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155834634
Molecular FormulaC19H26F3N5O4
Molecular Weight445.44 g/mol
Exact Mass445.19
IUPAC Name(3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC[C@@H]3[C@@H]2CCN3C(=O)NC2CCCC2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O2.C2HF3O2/c1-24-16-10-15(18-11-19-16)21-8-6-14-13(21)7-9-22(14)17(23)20-12-4-2-3-5-12;3-2(4,5)1(6)7/h10-14H,2-9H2,1H3,(H,20,23);(H,6,7)/t13-,14+;/m0./s1
InChIKeyCPDHMCIJQFCQPV-LMRHVHIWSA-N
XLogP2.42
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-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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Related Compounds

(2R)-N-(6-methoxypyrimidin-4-yl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 164630411
(3aR,6aS)-4-ethylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155823570
(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-propylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155827676
(3aR,6aR)-N-(cyclopropylmethyl)-5-(6-methoxypyrimidin-4-yl)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155834611
(3aR,6aS)-4-butylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155844708
N-[[(3aR,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155854549
(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155859360
(3aS,6aR)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171673273
4-[(3S)-3-ethylpiperazin-1-yl]-6-methoxypyrimidine;2,2,2-trifluoroacetic acid
CID 172895417
(3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide
CID 98777224
N-(6-methoxypyrimidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 66327026
2-[(3aR,6aS)-4-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide
CID 98894870

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-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-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155834634) is (3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-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-cyclopentyl-1-(6-methoxypyrimidin-4-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-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid is COc1cc(N2CC[C@@H]3[C@@H]2CCN3C(=O)NC2CCCC2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CPDHMCIJQFCQPV-LMRHVHIWSA-N. The full InChI is InChI=1S/C17H25N5O2.C2HF3O2/c1-24-16-10-15(18-11-19-16)21-8-6-14-13(21)7-9-22(14)17(23)20-12-4-2-3-5-12;3-2(4,5)1(6)7/h10-14H,2-9H2,1H3,(H,20,23);(H,6,7)/t13-,14+;/m0./s1.
What are the key properties of (3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 445.44 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-cyclopentyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).