6-fluoro-N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine

C22H21F5N4O2 — CID 170958627

IUPAC6-fluoro-N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESC[C@@H]1CN([C@H]2COc3cc(F)ccc3[C@@H]2Nc2cc(F)nc3[nH]c(C(F)(F)F)cc23)CCO1
InChIInChI=1S/C22H21F5N4O2/c1-11-9-31(4-5-32-11)16-10-33-17-6-12(23)2-3-13(17)20(16)28-15-8-19(24)30-21-14(15)7-18(29-21)22(25,26)27/h2-3,6-8,11,16,20H,4-5,9-10H2,1H3,(H2,28,29,30)/t11-,16+,20+/m1/s1
InChIKeyCGABOWDMZKCINE-MGZSFGTLSA-N
MW468.43 g/mol
LogP4.49
Rot. Bonds3

About 6-fluoro-N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine

6-fluoro-N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 170958627) has the molecular formula C22H21F5N4O2 and a molecular weight of 468.43 g/mol. Its IUPAC name is 6-fluoro-N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name6-fluoro-N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
PubChem CID170958627
Molecular FormulaC22H21F5N4O2
Molecular Weight468.43 g/mol
Exact Mass468.16
IUPAC Name6-fluoro-N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESC[C@@H]1CN([C@H]2COc3cc(F)ccc3[C@@H]2Nc2cc(F)nc3[nH]c(C(F)(F)F)cc23)CCO1
InChIInChI=1S/C22H21F5N4O2/c1-11-9-31(4-5-32-11)16-10-33-17-6-12(23)2-3-13(17)20(16)28-15-8-19(24)30-21-14(15)7-18(29-21)22(25,26)27/h2-3,6-8,11,16,20H,4-5,9-10H2,1H3,(H2,28,29,30)/t11-,16+,20+/m1/s1
InChIKeyCGABOWDMZKCINE-MGZSFGTLSA-N
XLogP4.49
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of 6-fluoro-N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 170958627) is 6-fluoro-N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for 6-fluoro-N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for 6-fluoro-N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine is C[C@@H]1CN([C@H]2COc3cc(F)ccc3[C@@H]2Nc2cc(F)nc3[nH]c(C(F)(F)F)cc23)CCO1.
What is the InChIKey of 6-fluoro-N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is CGABOWDMZKCINE-MGZSFGTLSA-N. The full InChI is InChI=1S/C22H21F5N4O2/c1-11-9-31(4-5-32-11)16-10-33-17-6-12(23)2-3-13(17)20(16)28-15-8-19(24)30-21-14(15)7-18(29-21)22(25,26)27/h2-3,6-8,11,16,20H,4-5,9-10H2,1H3,(H2,28,29,30)/t11-,16+,20+/m1/s1.
What are the key properties of 6-fluoro-N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
6-fluoro-N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 468.43 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 170958627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).