4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-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

C25H27F3N8O3 — CID 121409177

IUPAC4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-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
SMILESCOc1ccnc2[nH]cc(C3CCN(c4nc(OCC5(C#N)CC5)nc(C(=O)N[C@@H](C)C(F)(F)F)n4)CC3)c12
InChIInChI=1S/C25H27F3N8O3/c1-14(25(26,27)28)32-21(37)20-33-22(35-23(34-20)39-13-24(12-29)6-7-24)36-9-4-15(5-10-36)16-11-31-19-18(16)17(38-2)3-8-30-19/h3,8,11,14-15H,4-7,9-10,13H2,1-2H3,(H,30,31)(H,32,37)/t14-/m0/s1
InChIKeyRITUKWNADYMJLT-AWEZNQCLSA-N
MW544.54 g/mol
LogP3.50
Rot. Bonds8

About 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-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-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-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 121409177) has the molecular formula C25H27F3N8O3 and a molecular weight of 544.54 g/mol. Its IUPAC name is 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-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-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-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 CID121409177
Molecular FormulaC25H27F3N8O3
Molecular Weight544.54 g/mol
Exact Mass544.22
IUPAC Name4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-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
SMILESCOc1ccnc2[nH]cc(C3CCN(c4nc(OCC5(C#N)CC5)nc(C(=O)N[C@@H](C)C(F)(F)F)n4)CC3)c12
InChIInChI=1S/C25H27F3N8O3/c1-14(25(26,27)28)32-21(37)20-33-22(35-23(34-20)39-13-24(12-29)6-7-24)36-9-4-15(5-10-36)16-11-31-19-18(16)17(38-2)3-8-30-19/h3,8,11,14-15H,4-7,9-10,13H2,1-2H3,(H,30,31)(H,32,37)/t14-/m0/s1
InChIKeyRITUKWNADYMJLT-AWEZNQCLSA-N
XLogP3.50
TPSA141.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-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-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-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 121409177) is 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-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-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-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-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-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 COc1ccnc2[nH]cc(C3CCN(c4nc(OCC5(C#N)CC5)nc(C(=O)N[C@@H](C)C(F)(F)F)n4)CC3)c12.
What is the InChIKey of 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-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 RITUKWNADYMJLT-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H27F3N8O3/c1-14(25(26,27)28)32-21(37)20-33-22(35-23(34-20)39-13-24(12-29)6-7-24)36-9-4-15(5-10-36)16-11-31-19-18(16)17(38-2)3-8-30-19/h3,8,11,14-15H,4-7,9-10,13H2,1-2H3,(H,30,31)(H,32,37)/t14-/m0/s1.
What are the key properties of 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-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-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-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 544.54 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyanocyclopropyl)methoxy]-6-[4-(4-methoxy-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 121409177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).