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

C22H22F3N5O2 — CID 156837757

IUPACN-[(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
SMILESFC(F)(F)c1cc2c(N[C@H]3c4ccccc4OC[C@@H]3N3C[C@H]4COC[C@H]4C3)ncnc2[nH]1
InChIInChI=1S/C22H22F3N5O2/c23-22(24,25)18-5-15-20(28-18)26-11-27-21(15)29-19-14-3-1-2-4-17(14)32-10-16(19)30-6-12-8-31-9-13(12)7-30/h1-5,11-13,16,19H,6-10H2,(H2,26,27,28,29)/t12-,13+,16-,19-/m0/s1
InChIKeyLKBKXYJRCZHMJQ-AODNKKSCSA-N
MW445.45 g/mol
LogP3.47
Rot. Bonds3

About 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

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 (PubChem CID 156837757) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID156837757
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC NameN-[(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
SMILESFC(F)(F)c1cc2c(N[C@H]3c4ccccc4OC[C@@H]3N3C[C@H]4COC[C@H]4C3)ncnc2[nH]1
InChIInChI=1S/C22H22F3N5O2/c23-22(24,25)18-5-15-20(28-18)26-11-27-21(15)29-19-14-3-1-2-4-17(14)32-10-16(19)30-6-12-8-31-9-13(12)7-30/h1-5,11-13,16,19H,6-10H2,(H2,26,27,28,29)/t12-,13+,16-,19-/m0/s1
InChIKeyLKBKXYJRCZHMJQ-AODNKKSCSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)c1cc2c(N[C@H]3c4ccccc4OC[C@@H]3N3C[C@H]4COC[C@H]4C3)ncnc2[nH]1.
What is the InChIKey of 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?
The InChIKey is LKBKXYJRCZHMJQ-AODNKKSCSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c23-22(24,25)18-5-15-20(28-18)26-11-27-21(15)29-19-14-3-1-2-4-17(14)32-10-16(19)30-6-12-8-31-9-13(12)7-30/h1-5,11-13,16,19H,6-10H2,(H2,26,27,28,29)/t12-,13+,16-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 445.45 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156837757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).