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

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

formic acid;4-[6-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170317466) has the molecular formula C23H27F3N6O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is formic acid;4-[6-(oxan-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-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID	170317466
Molecular Formula	C23H27F3N6O3
Molecular Weight	492.50 g/mol
Exact Mass	492.21
IUPAC Name	formic acid;4-[6-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILES	FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(C3CCOCC3)ccc12.O=CO
InChI	InChI=1S/C22H25F3N6O.CH2O2/c23-22(24,25)17-12-28-21(29-14-2-1-7-26-10-14)31-19(17)16-11-27-20-15(16)3-4-18(30-20)13-5-8-32-9-6-13;2-1-3/h3-4,11-14,26H,1-2,5-10H2,(H,27,30)(H,28,29,31);1H,(H,2,3)/t14-;/m0./s1
InChIKey	RAIPYJAVYXQRTM-UQKRIMTDSA-N
XLogP	3.80
TPSA	125.05 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.50
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of formic acid;4-[6-(oxan-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-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 170317466) is formic acid;4-[6-(oxan-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-(oxan-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-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(C3CCOCC3)ccc12.O=CO.

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

The InChIKey is RAIPYJAVYXQRTM-UQKRIMTDSA-N. The full InChI is InChI=1S/C22H25F3N6O.CH2O2/c23-22(24,25)17-12-28-21(29-14-2-1-7-26-10-14)31-19(17)16-11-27-20-15(16)3-4-18(30-20)13-5-8-32-9-6-13;2-1-3/h3-4,11-14,26H,1-2,5-10H2,(H,27,30)(H,28,29,31);1H,(H,2,3)/t14-;/m0./s1.

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

formic acid;4-[6-(oxan-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 492.50 g/mol, XLogP of 3.80, 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-(oxan-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 170317466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).