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N-[3-[3-(difluoromethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H18F5N5O2 — CID 156837916

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[3-[3-(difluoromethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)OC1CN(C2COc3ccccc3C2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C1
InChIInChI=1S/C20H18F5N5O2/c21-19(22)32-10-6-30(7-10)13-8-31-14-4-2-1-3-11(14)16(13)29-18-12-5-15(20(23,24)25)28-17(12)26-9-27-18/h1-5,9-10,13,16,19H,6-8H2,(H2,26,27,28,29)
InChIKeyGSYMBXNSLBLQFX-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.81
Rot. Bonds5

About N-[3-[3-(difluoromethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[3-[3-(difluoromethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 156837916) has the molecular formula C20H18F5N5O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is N-[3-[3-(difluoromethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[3-(difluoromethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID156837916
Molecular FormulaC20H18F5N5O2
Molecular Weight455.39 g/mol
Exact Mass455.14
IUPAC NameN-[3-[3-(difluoromethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)OC1CN(C2COc3ccccc3C2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C1
InChIInChI=1S/C20H18F5N5O2/c21-19(22)32-10-6-30(7-10)13-8-31-14-4-2-1-3-11(14)16(13)29-18-12-5-15(20(23,24)25)28-17(12)26-9-27-18/h1-5,9-10,13,16,19H,6-8H2,(H2,26,27,28,29)
InChIKeyGSYMBXNSLBLQFX-UHFFFAOYSA-N
XLogP3.81
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[3-(difluoromethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(difluoromethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 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) is N-[3-[3-(difluoromethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[3-(difluoromethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[3-(difluoromethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is FC(F)OC1CN(C2COc3ccccc3C2Nc2ncnc3[nH]c(C(F)(F)F)cc23)C1.
What is the InChIKey of N-[3-[3-(difluoromethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is GSYMBXNSLBLQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N5O2/c21-19(22)32-10-6-30(7-10)13-8-31-14-4-2-1-3-11(14)16(13)29-18-12-5-15(20(23,24)25)28-17(12)26-9-27-18/h1-5,9-10,13,16,19H,6-8H2,(H2,26,27,28,29).
What are the key properties of N-[3-[3-(difluoromethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-[3-(difluoromethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 455.39 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(difluoromethoxy)azetidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 156837916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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