3-methyl-1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-3-ol

C22H26F3N7O — CID 167142654

About 3-methyl-1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-3-ol

3-methyl-1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-3-ol (PubChem CID 167142654) has the molecular formula C22H26F3N7O and a molecular weight of 461.49 g/mol. Its IUPAC name is 3-methyl-1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 3-methyl-1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-3-ol
• PubChem CID: 167142654
• Molecular Formula: C22H26F3N7O
• Molecular Weight: 461.49 g/mol
• Exact Mass: 461.22
• IUPAC Name: 3-methyl-1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-3-ol
• SMILES: CC1(O)CCN(c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3n2)C1
• InChI: InChI=1S/C22H26F3N7O/c1-21(33)6-8-32(12-21)17-5-4-14-15(10-27-19(14)30-17)18-16(22(23,24)25)11-28-20(31-18)29-13-3-2-7-26-9-13/h4-5,10-11,13,26,33H,2-3,6-9,12H2,1H3,(H,27,30)(H,28,29,31)/t13-,21?/m0/s1
• InChIKey: VYXCNATUHNHTBU-JRTLGTJJSA-N
• XLogP: 3.16
• TPSA: 101.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.49
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-3-ol?

The IUPAC name of 3-methyl-1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-3-ol (CID 167142654) is 3-methyl-1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-3-ol.

What is the SMILES notation for 3-methyl-1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-3-ol?

The canonical SMILES for 3-methyl-1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-3-ol is CC1(O)CCN(c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3n2)C1.

What is the InChIKey of 3-methyl-1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-3-ol?

The InChIKey is VYXCNATUHNHTBU-JRTLGTJJSA-N. The full InChI is InChI=1S/C22H26F3N7O/c1-21(33)6-8-32(12-21)17-5-4-14-15(10-27-19(14)30-17)18-16(22(23,24)25)11-28-20(31-18)29-13-3-2-7-26-9-13/h4-5,10-11,13,26,33H,2-3,6-9,12H2,1H3,(H,27,30)(H,28,29,31)/t13-,21?/m0/s1.

What are the key properties of 3-methyl-1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-3-ol?

3-methyl-1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-3-ol has a molecular weight of 461.49 g/mol, XLogP of 3.16, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidin-3-ol is sourced from PubChem (CID 167142654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).