N-[2-[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)

C23H29F6N5O5 — CID 155825346

IUPACN-[2-[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CC[C@H]3OCC[C@@]3(CCNc3ccccn3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O.2C2HF3O2/c1-23-13-16(12-22-23)14-24-10-5-17-19(15-24,7-11-25-17)6-9-21-18-4-2-3-8-20-18;2*3-2(4,5)1(6)7/h2-4,8,12-13,17H,5-7,9-11,14-15H2,1H3,(H,20,21);2*(H,6,7)/t17-,19+;;/m1../s1
InChIKeyFLZSQQREJJDQJT-QFZUCXBQSA-N
MW569.50 g/mol
LogP3.56
Rot. Bonds6

About N-[2-[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[2-[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825346) has the molecular formula C23H29F6N5O5 and a molecular weight of 569.50 g/mol. Its IUPAC name is N-[2-[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825346
Molecular FormulaC23H29F6N5O5
Molecular Weight569.50 g/mol
Exact Mass569.21
IUPAC NameN-[2-[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CC[C@H]3OCC[C@@]3(CCNc3ccccn3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O.2C2HF3O2/c1-23-13-16(12-22-23)14-24-10-5-17-19(15-24,7-11-25-17)6-9-21-18-4-2-3-8-20-18;2*3-2(4,5)1(6)7/h2-4,8,12-13,17H,5-7,9-11,14-15H2,1H3,(H,20,21);2*(H,6,7)/t17-,19+;;/m1../s1
InChIKeyFLZSQQREJJDQJT-QFZUCXBQSA-N
XLogP3.56
TPSA129.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.50
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

8-[(1-methylpyrazol-3-yl)methyl]-N-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118742615
6,6-Difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745913
N-[[(3S,3aR,7aR)-5-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022515
rac-N-{[(2R,3S)-2-(1-ethyl-1H-pyrazol-4-yl)oxolan-3-yl]methyl}-3-(trifluoromethyl)pyridin-2-amine
CID 137878505
4-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
CID 68907037
[(2S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]-3,3-dimethylbutan-2-yl] 2,8-diazaspiro[4.5]decane-8-carboxylate
CID 146635699
6-[[9-[(1-Methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155824527
N-[2-[(3aS,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 155825697
N-[2-[(3aS,7aR)-5-(pyridin-3-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 155825788
N-[2-[(3aS,7aR)-5-(2-phenylethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155825919
N-[2-[(3aS,7aR)-5-(pyridin-4-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 155828549
(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-N-pyridin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828916

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155825346) is N-[2-[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CC[C@H]3OCC[C@@]3(CCNc3ccccn3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FLZSQQREJJDQJT-QFZUCXBQSA-N. The full InChI is InChI=1S/C19H27N5O.2C2HF3O2/c1-23-13-16(12-22-23)14-24-10-5-17-19(15-24,7-11-25-17)6-9-21-18-4-2-3-8-20-18;2*3-2(4,5)1(6)7/h2-4,8,12-13,17H,5-7,9-11,14-15H2,1H3,(H,20,21);2*(H,6,7)/t17-,19+;;/m1../s1.
What are the key properties of N-[2-[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-[2-[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.50 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aS,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]ethyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).