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

C20H28F3N5O3 — CID 155834720

IUPAC(4aR,7aS)-6-(cyclopropylmethyl)-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@]12CCCN(c3ncccn3)[C@@H]1CN(CC1CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O.C2HF3O2/c1-21(2)16(24)18-7-3-10-23(17-19-8-4-9-20-17)15(18)12-22(13-18)11-14-5-6-14;3-2(4,5)1(6)7/h4,8-9,14-15H,3,5-7,10-13H2,1-2H3;(H,6,7)/t15-,18-;/m1./s1
InChIKeyJPQZEFXEXYESQV-KQKCUOLZSA-N
MW443.47 g/mol
LogP1.88
Rot. Bonds4

About (4aR,7aS)-6-(cyclopropylmethyl)-N,N-dimethyl-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,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155834720) has the molecular formula C20H28F3N5O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is (4aR,7aS)-6-(cyclopropylmethyl)-N,N-dimethyl-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,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155834720
Molecular FormulaC20H28F3N5O3
Molecular Weight443.47 g/mol
Exact Mass443.21
IUPAC Name(4aR,7aS)-6-(cyclopropylmethyl)-N,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@]12CCCN(c3ncccn3)[C@@H]1CN(CC1CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O.C2HF3O2/c1-21(2)16(24)18-7-3-10-23(17-19-8-4-9-20-17)15(18)12-22(13-18)11-14-5-6-14;3-2(4,5)1(6)7/h4,8-9,14-15H,3,5-7,10-13H2,1-2H3;(H,6,7)/t15-,18-;/m1./s1
InChIKeyJPQZEFXEXYESQV-KQKCUOLZSA-N
XLogP1.88
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-6-(cyclopropylmethyl)-N,N-dimethyl-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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Related Compounds

(4aR,7aS)-N-(cyclopropylmethyl)-6-methylsulfonyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
CID 97403942
(4aR,7aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
CID 97512617
(4aR,7aS)-N,6-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
CID 97512634
(4aR,7aS)-4a-N-methyl-6-N-propan-2-yl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a,6-dicarboxamide
CID 97512645
(4aR,7aS)-N-(cyclopropylmethyl)-6-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
CID 97512700
(4aR,7aS)-N-(cyclopropylmethyl)-6-ethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
CID 97512701
(4aR,7aS)-N-(cyclopropylmethyl)-6-(2-methylpropyl)-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
CID 97512702
(4aR,7aS)-4a-N-(cyclopropylmethyl)-6-N-methyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a,6-dicarboxamide
CID 97512706
2-Ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742463
1-Ethyl-9-pyrimidin-2-yl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742700
N,N-dimethyl-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid
CID 118743208
N,N-dimethyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118743209

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(cyclopropylmethyl)-N,N-dimethyl-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,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid (CID 155834720) is (4aR,7aS)-6-(cyclopropylmethyl)-N,N-dimethyl-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,N-dimethyl-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,N-dimethyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=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,N-dimethyl-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 JPQZEFXEXYESQV-KQKCUOLZSA-N. The full InChI is InChI=1S/C18H27N5O.C2HF3O2/c1-21(2)16(24)18-7-3-10-23(17-19-8-4-9-20-17)15(18)12-22(13-18)11-14-5-6-14;3-2(4,5)1(6)7/h4,8-9,14-15H,3,5-7,10-13H2,1-2H3;(H,6,7)/t15-,18-;/m1./s1.
What are the key properties of (4aR,7aS)-6-(cyclopropylmethyl)-N,N-dimethyl-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,N-dimethyl-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 443.47 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(cyclopropylmethyl)-N,N-dimethyl-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 155834720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).