N-[(4S)-3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C22H22F3N5O2 — CID 167482560

IUPACN-[(4S)-3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc2c(N[C@H]3c4ccccc4OCC3N3CCC4OCCC43)ncnc2[nH]1
InChIInChI=1S/C22H22F3N5O2/c23-22(24,25)18-9-13-20(28-18)26-11-27-21(13)29-19-12-3-1-2-4-16(12)32-10-15(19)30-7-5-17-14(30)6-8-31-17/h1-4,9,11,14-15,17,19H,5-8,10H2,(H2,26,27,28,29)/t14?,15?,17?,19-/m0/s1
InChIKeyQCGXUPQZMOLHTB-DIPZFXNXSA-N
MW445.45 g/mol
LogP3.75
Rot. Bonds3

About N-[(4S)-3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[(4S)-3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 167482560) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is N-[(4S)-3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4S)-3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID167482560
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC NameN-[(4S)-3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc2c(N[C@H]3c4ccccc4OCC3N3CCC4OCCC43)ncnc2[nH]1
InChIInChI=1S/C22H22F3N5O2/c23-22(24,25)18-9-13-20(28-18)26-11-27-21(13)29-19-12-3-1-2-4-16(12)32-10-15(19)30-7-5-17-14(30)6-8-31-17/h1-4,9,11,14-15,17,19H,5-8,10H2,(H2,26,27,28,29)/t14?,15?,17?,19-/m0/s1
InChIKeyQCGXUPQZMOLHTB-DIPZFXNXSA-N
XLogP3.75
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4S)-3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-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-[(4S)-3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(4S)-3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 167482560) is N-[(4S)-3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-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-[(4S)-3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(4S)-3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is FC(F)(F)c1cc2c(N[C@H]3c4ccccc4OCC3N3CCC4OCCC43)ncnc2[nH]1.
What is the InChIKey of N-[(4S)-3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is QCGXUPQZMOLHTB-DIPZFXNXSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c23-22(24,25)18-9-13-20(28-18)26-11-27-21(13)29-19-12-3-1-2-4-16(12)32-10-15(19)30-7-5-17-14(30)6-8-31-17/h1-4,9,11,14-15,17,19H,5-8,10H2,(H2,26,27,28,29)/t14?,15?,17?,19-/m0/s1.
What are the key properties of N-[(4S)-3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(4S)-3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 445.45 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167482560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).