(4aR,7aS)-N-(cyclopropylmethyl)-6-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid

C19H26F3N5O3 — CID 127022971

IUPAC(4aR,7aS)-N-(cyclopropylmethyl)-6-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1C[C@H]2N(c3ncccn3)CCC[C@@]2(C(=O)NCC2CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O.C2HF3O2/c1-21-11-14-17(12-21,15(23)20-10-13-4-5-13)6-2-9-22(14)16-18-7-3-8-19-16;3-2(4,5)1(6)7/h3,7-8,13-14H,2,4-6,9-12H2,1H3,(H,20,23);(H,6,7)/t14-,17-;/m1./s1
InChIKeyJKBCSBADJBIENL-SATBOSKTSA-N
MW429.44 g/mol
LogP1.54
Rot. Bonds4

About (4aR,7aS)-N-(cyclopropylmethyl)-6-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid

(4aR,7aS)-N-(cyclopropylmethyl)-6-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022971) has the molecular formula C19H26F3N5O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is (4aR,7aS)-N-(cyclopropylmethyl)-6-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,7aS)-N-(cyclopropylmethyl)-6-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022971
Molecular FormulaC19H26F3N5O3
Molecular Weight429.44 g/mol
Exact Mass429.20
IUPAC Name(4aR,7aS)-N-(cyclopropylmethyl)-6-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1C[C@H]2N(c3ncccn3)CCC[C@@]2(C(=O)NCC2CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O.C2HF3O2/c1-21-11-14-17(12-21,15(23)20-10-13-4-5-13)6-2-9-22(14)16-18-7-3-8-19-16;3-2(4,5)1(6)7/h3,7-8,13-14H,2,4-6,9-12H2,1H3,(H,20,23);(H,6,7)/t14-,17-;/m1./s1
InChIKeyJKBCSBADJBIENL-SATBOSKTSA-N
XLogP1.54
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-N-(cyclopropylmethyl)-6-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-N-(cyclopropylmethyl)-6-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,7aS)-N-(cyclopropylmethyl)-6-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid (CID 127022971) is (4aR,7aS)-N-(cyclopropylmethyl)-6-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,7aS)-N-(cyclopropylmethyl)-6-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,7aS)-N-(cyclopropylmethyl)-6-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid is CN1C[C@H]2N(c3ncccn3)CCC[C@@]2(C(=O)NCC2CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aS)-N-(cyclopropylmethyl)-6-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JKBCSBADJBIENL-SATBOSKTSA-N. The full InChI is InChI=1S/C17H25N5O.C2HF3O2/c1-21-11-14-17(12-21,15(23)20-10-13-4-5-13)6-2-9-22(14)16-18-7-3-8-19-16;3-2(4,5)1(6)7/h3,7-8,13-14H,2,4-6,9-12H2,1H3,(H,20,23);(H,6,7)/t14-,17-;/m1./s1.
What are the key properties of (4aR,7aS)-N-(cyclopropylmethyl)-6-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid?
(4aR,7aS)-N-(cyclopropylmethyl)-6-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 429.44 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-N-(cyclopropylmethyl)-6-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).