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

C25H27F3N4O2 — CID 170958564

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

2-cyclopropyl-N-[(3R,4S)-3-[(2R)-2-methylmorpholin-4-yl]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 170958564) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(3R,4S)-3-[(2R)-2-methylmorpholin-4-yl]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: 2-cyclopropyl-N-[(3R,4S)-3-[(2R)-2-methylmorpholin-4-yl]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine
• PubChem CID: 170958564
• Molecular Formula: C25H27F3N4O2
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.21
• IUPAC Name: 2-cyclopropyl-N-[(3R,4S)-3-[(2R)-2-methylmorpholin-4-yl]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine
• SMILES: C[C@@H]1CN([C@H]2COc3cc(C(F)(F)F)ccc3[C@@H]2Nc2ccnc3[nH]c(C4CC4)cc23)CCO1
• InChI: InChI=1S/C25H27F3N4O2/c1-14-12-32(8-9-33-14)21-13-34-22-10-16(25(26,27)28)4-5-17(22)23(21)30-19-6-7-29-24-18(19)11-20(31-24)15-2-3-15/h4-7,10-11,14-15,21,23H,2-3,8-9,12-13H2,1H3,(H2,29,30,31)/t14-,21+,23+/m1/s1
• InChIKey: AQYCRDBMSFCCSV-ZGFCVWDJSA-N
• XLogP: 5.09
• TPSA: 62.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(3R,4S)-3-[(2R)-2-methylmorpholin-4-yl]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

The IUPAC name of 2-cyclopropyl-N-[(3R,4S)-3-[(2R)-2-methylmorpholin-4-yl]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 170958564) is 2-cyclopropyl-N-[(3R,4S)-3-[(2R)-2-methylmorpholin-4-yl]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

What is the SMILES notation for 2-cyclopropyl-N-[(3R,4S)-3-[(2R)-2-methylmorpholin-4-yl]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

The canonical SMILES for 2-cyclopropyl-N-[(3R,4S)-3-[(2R)-2-methylmorpholin-4-yl]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine is C[C@@H]1CN([C@H]2COc3cc(C(F)(F)F)ccc3[C@@H]2Nc2ccnc3[nH]c(C4CC4)cc23)CCO1.

What is the InChIKey of 2-cyclopropyl-N-[(3R,4S)-3-[(2R)-2-methylmorpholin-4-yl]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

The InChIKey is AQYCRDBMSFCCSV-ZGFCVWDJSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-14-12-32(8-9-33-14)21-13-34-22-10-16(25(26,27)28)4-5-17(22)23(21)30-19-6-7-29-24-18(19)11-20(31-24)15-2-3-15/h4-7,10-11,14-15,21,23H,2-3,8-9,12-13H2,1H3,(H2,29,30,31)/t14-,21+,23+/m1/s1.

What are the key properties of 2-cyclopropyl-N-[(3R,4S)-3-[(2R)-2-methylmorpholin-4-yl]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine?

2-cyclopropyl-N-[(3R,4S)-3-[(2R)-2-methylmorpholin-4-yl]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 472.51 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-N-[(3R,4S)-3-[(2R)-2-methylmorpholin-4-yl]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 170958564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).