(4aR,7aS)-6-(cyclopropylmethyl)-N-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 155851412

IUPAC(4aR,7aS)-6-(cyclopropylmethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@@]12CCCN(c3ncccn3)[C@@H]1CN(CC1CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O.C2HF3O2/c1-18-15(23)17-6-2-9-22(16-19-7-3-8-20-16)14(17)11-21(12-17)10-13-4-5-13;3-2(4,5)1(6)7/h3,7-8,13-14H,2,4-6,9-12H2,1H3,(H,18,23);(H,6,7)/t14-,17-;/m1./s1
InChIKeyBDRFUQMPUVBATD-SATBOSKTSA-N
MW429.44 g/mol
LogP1.54
Rot. Bonds4

About (4aR,7aS)-6-(cyclopropylmethyl)-N-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)-6-(cyclopropylmethyl)-N-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 155851412) has the molecular formula C19H26F3N5O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is (4aR,7aS)-6-(cyclopropylmethyl)-N-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)-6-(cyclopropylmethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155851412
Molecular FormulaC19H26F3N5O3
Molecular Weight429.44 g/mol
Exact Mass429.20
IUPAC Name(4aR,7aS)-6-(cyclopropylmethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@@]12CCCN(c3ncccn3)[C@@H]1CN(CC1CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O.C2HF3O2/c1-18-15(23)17-6-2-9-22(16-19-7-3-8-20-16)14(17)11-21(12-17)10-13-4-5-13;3-2(4,5)1(6)7/h3,7-8,13-14H,2,4-6,9-12H2,1H3,(H,18,23);(H,6,7)/t14-,17-;/m1./s1
InChIKeyBDRFUQMPUVBATD-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

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Related Compounds

(4aR,7aS)-N-methyl-6-(pyridin-3-ylmethyl)-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
CID 171697157
(4aR,7aR)-6-benzyl-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
CID 125231546
(4aR,7aS)-N,N-dimethyl-6-[(2-methylphenyl)methyl]-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
CID 155834400
(4aS,7aR)-6-ethyl-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
CID 124807369
8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746900
(3aS,6aS)-2-acetyl-1'-(cyclopropylmethyl)-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155847439
(3aS,8aS)-N-(cyclopropylmethyl)-5-(pyridin-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 171685932
(3aS,8aR)-N-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155829913
[(3aS,8aR)-5-(cyclopropylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone
CID 97378921
(3aR,8aS)-N-(cyclopropylmethyl)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
CID 171672787
N-methyl-9-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155847204
ethyl (3aR,8aR)-5-ethylsulfonyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 155845369

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(cyclopropylmethyl)-N-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)-6-(cyclopropylmethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid (CID 155851412) is (4aR,7aS)-6-(cyclopropylmethyl)-N-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)-6-(cyclopropylmethyl)-N-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)-6-(cyclopropylmethyl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)[C@@]12CCCN(c3ncccn3)[C@@H]1CN(CC1CC1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aS)-6-(cyclopropylmethyl)-N-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 BDRFUQMPUVBATD-SATBOSKTSA-N. The full InChI is InChI=1S/C17H25N5O.C2HF3O2/c1-18-15(23)17-6-2-9-22(16-19-7-3-8-20-16)14(17)11-21(12-17)10-13-4-5-13;3-2(4,5)1(6)7/h3,7-8,13-14H,2,4-6,9-12H2,1H3,(H,18,23);(H,6,7)/t14-,17-;/m1./s1.
What are the key properties of (4aR,7aS)-6-(cyclopropylmethyl)-N-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)-6-(cyclopropylmethyl)-N-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)-6-(cyclopropylmethyl)-N-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 155851412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).