4-cyclopropyl-N-[2-methoxy-4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

C28H32F3N5O4S — CID 154648597

About 4-cyclopropyl-N-[2-methoxy-4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

4-cyclopropyl-N-[2-methoxy-4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine (PubChem CID 154648597) has the molecular formula C28H32F3N5O4S and a molecular weight of 591.66 g/mol. Its IUPAC name is 4-cyclopropyl-N-[2-methoxy-4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine.

Molecular Properties

• Compound Name: 4-cyclopropyl-N-[2-methoxy-4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• PubChem CID: 154648597
• Molecular Formula: C28H32F3N5O4S
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.21
• IUPAC Name: 4-cyclopropyl-N-[2-methoxy-4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• SMILES: COc1cc(S(=O)(=O)N2CCC(N3C[C@@H]4C[C@H]3CO4)CC2)ccc1Nc1cc(C2CC2)c2c(C(F)(F)F)c[nH]c2n1
• InChI: InChI=1S/C28H32F3N5O4S/c1-39-24-11-20(41(37,38)35-8-6-17(7-9-35)36-14-19-10-18(36)15-40-19)4-5-23(24)33-25-12-21(16-2-3-16)26-22(28(29,30)31)13-32-27(26)34-25/h4-5,11-13,16-19H,2-3,6-10,14-15H2,1H3,(H2,32,33,34)/t18-,19-/m0/s1
• InChIKey: HBLDEXSKXQJFRA-OALUTQOASA-N
• XLogP: 4.84
• TPSA: 99.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[2-methoxy-4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine?

The IUPAC name of 4-cyclopropyl-N-[2-methoxy-4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine (CID 154648597) is 4-cyclopropyl-N-[2-methoxy-4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine.

What is the SMILES notation for 4-cyclopropyl-N-[2-methoxy-4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine?

The canonical SMILES for 4-cyclopropyl-N-[2-methoxy-4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine is COc1cc(S(=O)(=O)N2CCC(N3C[C@@H]4C[C@H]3CO4)CC2)ccc1Nc1cc(C2CC2)c2c(C(F)(F)F)c[nH]c2n1.

What is the InChIKey of 4-cyclopropyl-N-[2-methoxy-4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine?

The InChIKey is HBLDEXSKXQJFRA-OALUTQOASA-N. The full InChI is InChI=1S/C28H32F3N5O4S/c1-39-24-11-20(41(37,38)35-8-6-17(7-9-35)36-14-19-10-18(36)15-40-19)4-5-23(24)33-25-12-21(16-2-3-16)26-22(28(29,30)31)13-32-27(26)34-25/h4-5,11-13,16-19H,2-3,6-10,14-15H2,1H3,(H2,32,33,34)/t18-,19-/m0/s1.

What are the key properties of 4-cyclopropyl-N-[2-methoxy-4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine?

4-cyclopropyl-N-[2-methoxy-4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine has a molecular weight of 591.66 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-N-[2-methoxy-4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]piperidin-1-yl]sulfonylphenyl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine is sourced from PubChem (CID 154648597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).