cis-(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

C20H17F3N6O2 — CID 57388412

About cis-(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid

cis-(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 57388412) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 57388412
• Molecular Formula: C20H17F3N6O2
• Molecular Weight: 430.39 g/mol
• Exact Mass: 430.14
• IUPAC Name: cis-(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
• SMILES: N#Cc1cnc(N[C@H]2CCC[C@@H](C(=O)O)C2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
• InChI: InChI=1S/C20H17F3N6O2/c21-20(22,23)12-5-14-15(9-26-17(14)25-8-12)16-11(6-24)7-27-19(29-16)28-13-3-1-2-10(4-13)18(30)31/h5,7-10,13H,1-4H2,(H,25,26)(H,30,31)(H,27,28,29)/t10-,13+/m1/s1
• InChIKey: HHNGROHPBGETMT-MFKMUULPSA-N
• XLogP: 3.97
• TPSA: 127.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.39
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid (CID 57388412) is cis-(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is N#Cc1cnc(N[C@H]2CCC[C@@H](C(=O)O)C2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.

What is the InChIKey of cis-(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is HHNGROHPBGETMT-MFKMUULPSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c21-20(22,23)12-5-14-15(9-26-17(14)25-8-12)16-11(6-24)7-27-19(29-16)28-13-3-1-2-10(4-13)18(30)31/h5,7-10,13H,1-4H2,(H,25,26)(H,30,31)(H,27,28,29)/t10-,13+/m1/s1.

What are the key properties of cis-(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid?

cis-(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 430.39 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57388412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).