[(3R,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid

C19H25F3N4O4 — CID 127023886

IUPAC[(3R,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid
SMILESCN(Cc1cncnc1)[C@@H]1CN(C(=O)C2CC2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2.C2HF3O2/c1-20(9-12-7-18-11-19-8-12)15-10-21(17(22)13-4-5-13)14-3-2-6-23-16(14)15;3-2(4,5)1(6)7/h7-8,11,13-16H,2-6,9-10H2,1H3;(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyBNRGZFWPXQJGTB-IFKKJYDISA-N
MW430.43 g/mol
LogP1.71
Rot. Bonds4

About [(3R,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid

[(3R,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023886) has the molecular formula C19H25F3N4O4 and a molecular weight of 430.43 g/mol. Its IUPAC name is [(3R,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3R,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid
PubChem CID127023886
Molecular FormulaC19H25F3N4O4
Molecular Weight430.43 g/mol
Exact Mass430.18
IUPAC Name[(3R,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid
SMILESCN(Cc1cncnc1)[C@@H]1CN(C(=O)C2CC2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2.C2HF3O2/c1-20(9-12-7-18-11-19-8-12)15-10-21(17(22)13-4-5-13)14-3-2-6-23-16(14)15;3-2(4,5)1(6)7/h7-8,11,13-16H,2-6,9-10H2,1H3;(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyBNRGZFWPXQJGTB-IFKKJYDISA-N
XLogP1.71
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3R,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid (CID 127023886) is [(3R,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3R,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3R,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid is CN(Cc1cncnc1)[C@@H]1CN(C(=O)C2CC2)[C@@H]2CCCO[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of [(3R,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is BNRGZFWPXQJGTB-IFKKJYDISA-N. The full InChI is InChI=1S/C17H24N4O2.C2HF3O2/c1-20(9-12-7-18-11-19-8-12)15-10-21(17(22)13-4-5-13)14-3-2-6-23-16(14)15;3-2(4,5)1(6)7/h7-8,11,13-16H,2-6,9-10H2,1H3;(H,6,7)/t14-,15-,16+;/m1./s1.
What are the key properties of [(3R,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid?
[(3R,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 430.43 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopropylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).