formic acid;4-[6-(3-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C24H29F3N6O3 — CID 170317500

About formic acid;4-[6-(3-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

formic acid;4-[6-(3-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170317500) has the molecular formula C24H29F3N6O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is formic acid;4-[6-(3-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: formic acid;4-[6-(3-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 170317500
• Molecular Formula: C24H29F3N6O3
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.23
• IUPAC Name: formic acid;4-[6-(3-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: CC1COCCC1c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1.O=CO
• InChI: InChI=1S/C23H27F3N6O.CH2O2/c1-13-12-33-8-6-15(13)19-5-4-16-17(10-28-21(16)31-19)20-18(23(24,25)26)11-29-22(32-20)30-14-3-2-7-27-9-14;2-1-3/h4-5,10-11,13-15,27H,2-3,6-9,12H2,1H3,(H,28,31)(H,29,30,32);1H,(H,2,3)/t13?,14-,15?;/m0./s1
• InChIKey: RZSSZGOZDNLZNA-BQMXRBQWSA-N
• XLogP: 4.04
• TPSA: 125.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formic acid;4-[6-(3-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of formic acid;4-[6-(3-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 170317500) is formic acid;4-[6-(3-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for formic acid;4-[6-(3-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for formic acid;4-[6-(3-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CC1COCCC1c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1.O=CO.

What is the InChIKey of formic acid;4-[6-(3-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is RZSSZGOZDNLZNA-BQMXRBQWSA-N. The full InChI is InChI=1S/C23H27F3N6O.CH2O2/c1-13-12-33-8-6-15(13)19-5-4-16-17(10-28-21(16)31-19)20-18(23(24,25)26)11-29-22(32-20)30-14-3-2-7-27-9-14;2-1-3/h4-5,10-11,13-15,27H,2-3,6-9,12H2,1H3,(H,28,31)(H,29,30,32);1H,(H,2,3)/t13?,14-,15?;/m0./s1.

What are the key properties of formic acid;4-[6-(3-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

formic acid;4-[6-(3-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 506.53 g/mol, XLogP of 4.04, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;4-[6-(3-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170317500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).