(2R,3aS,7aS)-N-(pyridin-3-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H23F6N5O6 — CID 127021326

IUPAC(2R,3aS,7aS)-N-(pyridin-3-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCc1cccnc1)[C@H]1C[C@@H]2CCN(c3ccncn3)C[C@H]2O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O2.2C2HF3O2/c24-18(21-10-13-2-1-5-19-9-13)15-8-14-4-7-23(11-16(14)25-15)17-3-6-20-12-22-17;2*3-2(4,5)1(6)7/h1-3,5-6,9,12,14-16H,4,7-8,10-11H2,(H,21,24);2*(H,6,7)/t14-,15+,16+;;/m0../s1
InChIKeyFZVLAHNJZUVLRH-MTJVOZGJSA-N
MW567.44 g/mol
LogP2.44
Rot. Bonds4

About (2R,3aS,7aS)-N-(pyridin-3-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2R,3aS,7aS)-N-(pyridin-3-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021326) has the molecular formula C22H23F6N5O6 and a molecular weight of 567.44 g/mol. Its IUPAC name is (2R,3aS,7aS)-N-(pyridin-3-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2R,3aS,7aS)-N-(pyridin-3-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021326
Molecular FormulaC22H23F6N5O6
Molecular Weight567.44 g/mol
Exact Mass567.16
IUPAC Name(2R,3aS,7aS)-N-(pyridin-3-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCc1cccnc1)[C@H]1C[C@@H]2CCN(c3ccncn3)C[C@H]2O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5O2.2C2HF3O2/c24-18(21-10-13-2-1-5-19-9-13)15-8-14-4-7-23(11-16(14)25-15)17-3-6-20-12-22-17;2*3-2(4,5)1(6)7/h1-3,5-6,9,12,14-16H,4,7-8,10-11H2,(H,21,24);2*(H,6,7)/t14-,15+,16+;;/m0../s1
InChIKeyFZVLAHNJZUVLRH-MTJVOZGJSA-N
XLogP2.44
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.44
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3aS,7aS)-N-(pyridin-3-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

{3-[2-(3,3-Difluoro-azetidin-1-yl)-6-(4-trifluoro-methyl-pyridin-2-ylamino)-pyrimidin-4-yl]-pyrrolidin-1-yl}-(tetrahydro-furan-2-yl)-methanone
CID 117685515
(2R,3aS,7aS)-N-(pyridin-3-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366538
(3aR,5S,7aR)-1-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461449
(2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 98811082
2-(3-pyridinyl)-4-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 56884781
2-(4-pyridinyl)-4-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 56911896
[(2S)-oxolan-2-yl]-[4-(2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 95709125
[(2S)-oxolan-2-yl]-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 97042336
(2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97364932
(1R,5S,6S)-3-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97514518
N-methyl-1'-(pyridin-3-ylmethyl)spiro[5,6-dihydroimidazo[2,1-c][1,4]oxazine-8,4'-piperidine]-6-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 118747253
(2S,3aR,7aR)-6-(5-fluoropyrimidin-2-yl)-N-pyridin-3-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124783186

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aS)-N-(pyridin-3-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2R,3aS,7aS)-N-(pyridin-3-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 127021326) is (2R,3aS,7aS)-N-(pyridin-3-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2R,3aS,7aS)-N-(pyridin-3-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2R,3aS,7aS)-N-(pyridin-3-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCc1cccnc1)[C@H]1C[C@@H]2CCN(c3ccncn3)C[C@H]2O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aS,7aS)-N-(pyridin-3-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FZVLAHNJZUVLRH-MTJVOZGJSA-N. The full InChI is InChI=1S/C18H21N5O2.2C2HF3O2/c24-18(21-10-13-2-1-5-19-9-13)15-8-14-4-7-23(11-16(14)25-15)17-3-6-20-12-22-17;2*3-2(4,5)1(6)7/h1-3,5-6,9,12,14-16H,4,7-8,10-11H2,(H,21,24);2*(H,6,7)/t14-,15+,16+;;/m0../s1.
What are the key properties of (2R,3aS,7aS)-N-(pyridin-3-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(2R,3aS,7aS)-N-(pyridin-3-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.44 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aS)-N-(pyridin-3-ylmethyl)-6-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).