4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide

C24H28F3N7O3 — CID 121409157

IUPAC4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(OC[C@H]2CCCO2)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1)C(F)(F)F
InChIInChI=1S/C24H28F3N7O3/c1-14(24(25,26)27)30-21(35)20-31-22(33-23(32-20)37-13-16-4-3-11-36-16)34-9-6-15(7-10-34)18-12-29-19-17(18)5-2-8-28-19/h2,5,8,12,14-16H,3-4,6-7,9-11,13H2,1H3,(H,28,29)(H,30,35)/t14-,16+/m0/s1
InChIKeyQPRLZUMRJXYAGB-GOEBONIOSA-N
MW519.53 g/mol
LogP3.37
Rot. Bonds7

About 4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide

4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide (PubChem CID 121409157) has the molecular formula C24H28F3N7O3 and a molecular weight of 519.53 g/mol. Its IUPAC name is 4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound Name4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide
PubChem CID121409157
Molecular FormulaC24H28F3N7O3
Molecular Weight519.53 g/mol
Exact Mass519.22
IUPAC Name4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(OC[C@H]2CCCO2)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1)C(F)(F)F
InChIInChI=1S/C24H28F3N7O3/c1-14(24(25,26)27)30-21(35)20-31-22(33-23(32-20)37-13-16-4-3-11-36-16)34-9-6-15(7-10-34)18-12-29-19-17(18)5-2-8-28-19/h2,5,8,12,14-16H,3-4,6-7,9-11,13H2,1H3,(H,28,29)(H,30,35)/t14-,16+/m0/s1
InChIKeyQPRLZUMRJXYAGB-GOEBONIOSA-N
XLogP3.37
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide?
The IUPAC name of 4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide (CID 121409157) is 4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide.
What is the SMILES notation for 4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide?
The canonical SMILES for 4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide is C[C@H](NC(=O)c1nc(OC[C@H]2CCCO2)nc(N2CCC(c3c[nH]c4ncccc34)CC2)n1)C(F)(F)F.
What is the InChIKey of 4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide?
The InChIKey is QPRLZUMRJXYAGB-GOEBONIOSA-N. The full InChI is InChI=1S/C24H28F3N7O3/c1-14(24(25,26)27)30-21(35)20-31-22(33-23(32-20)37-13-16-4-3-11-36-16)34-9-6-15(7-10-34)18-12-29-19-17(18)5-2-8-28-19/h2,5,8,12,14-16H,3-4,6-7,9-11,13H2,1H3,(H,28,29)(H,30,35)/t14-,16+/m0/s1.
What are the key properties of 4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide?
4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide has a molecular weight of 519.53 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121409157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).