N-[3-(oxetan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine

C21H20F3N3O3 — CID 172508654

IUPACN-[3-(oxetan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
SMILESFC(F)(F)c1cc2c(NC3c4ccccc4OCC3OCC3COC3)nccc2[nH]1
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)18-7-14-15(26-18)5-6-25-20(14)27-19-13-3-1-2-4-16(13)30-11-17(19)29-10-12-8-28-9-12/h1-7,12,17,19,26H,8-11H2,(H,25,27)
InChIKeyCKMNJVDQWIAUEY-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.16
Rot. Bonds5

About N-[3-(oxetan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine

N-[3-(oxetan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine (PubChem CID 172508654) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is N-[3-(oxetan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine.

Molecular Properties

Compound NameN-[3-(oxetan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
PubChem CID172508654
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC NameN-[3-(oxetan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
SMILESFC(F)(F)c1cc2c(NC3c4ccccc4OCC3OCC3COC3)nccc2[nH]1
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)18-7-14-15(26-18)5-6-25-20(14)27-19-13-3-1-2-4-16(13)30-11-17(19)29-10-12-8-28-9-12/h1-7,12,17,19,26H,8-11H2,(H,25,27)
InChIKeyCKMNJVDQWIAUEY-UHFFFAOYSA-N
XLogP4.16
TPSA68.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(oxetan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine with MolForge

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Related Compounds

N-[3-(oxolan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 167482729
N-[(4S)-3-(3-fluoroazetidin-1-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 167482522
N-[3-(2-methylmorpholin-4-yl)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 167482434
4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-ol
CID 167482548
N-[(3R,4S)-3-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 156837757
N-[3-[3-(difluoromethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 156837916
N-[(3S,4S)-3-(oxan-3-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 156838120
N-[(3R,4S)-3-[3-(trideuteriomethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 170661543
N-[3-(3-methoxypyrazol-1-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 167482675
1-[[4-[(6-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,4-dihydro-2H-chromen-3-yl]oxy]-2-methylpropan-2-ol
CID 167482745
1-[4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidine-3-carbonitrile
CID 156838162
3-methyl-1-[(3S,4R)-4-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]azetidin-3-ol
CID 156838111

Frequently Asked Questions

What is the IUPAC name of N-[3-(oxetan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine?
The IUPAC name of N-[3-(oxetan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine (CID 172508654) is N-[3-(oxetan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine.
What is the SMILES notation for N-[3-(oxetan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine?
The canonical SMILES for N-[3-(oxetan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine is FC(F)(F)c1cc2c(NC3c4ccccc4OCC3OCC3COC3)nccc2[nH]1.
What is the InChIKey of N-[3-(oxetan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine?
The InChIKey is CKMNJVDQWIAUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c22-21(23,24)18-7-14-15(26-18)5-6-25-20(14)27-19-13-3-1-2-4-16(13)30-11-17(19)29-10-12-8-28-9-12/h1-7,12,17,19,26H,8-11H2,(H,25,27).
What are the key properties of N-[3-(oxetan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine?
N-[3-(oxetan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine has a molecular weight of 419.40 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(oxetan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine is sourced from PubChem (CID 172508654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).