4-[[1-(methylamino)cyclopropyl]methoxy]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide

C22H26F3N9O2 — CID 139398051

IUPAC4-[[1-(methylamino)cyclopropyl]methoxy]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide
SMILESCNC1(COc2nc(C(=O)NCC(F)(F)F)nc(N3CCC(c4c[nH]c5nccnc45)CC3)n2)CC1
InChIInChI=1S/C22H26F3N9O2/c1-26-21(4-5-21)12-36-20-32-17(18(35)30-11-22(23,24)25)31-19(33-20)34-8-2-13(3-9-34)14-10-29-16-15(14)27-6-7-28-16/h6-7,10,13,26H,2-5,8-9,11-12H2,1H3,(H,28,29)(H,30,35)
InChIKeyDGGBHYNCUKMNNQ-UHFFFAOYSA-N
MW505.51 g/mol
LogP1.95
Rot. Bonds8

About 4-[[1-(methylamino)cyclopropyl]methoxy]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide

4-[[1-(methylamino)cyclopropyl]methoxy]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide (PubChem CID 139398051) has the molecular formula C22H26F3N9O2 and a molecular weight of 505.51 g/mol. Its IUPAC name is 4-[[1-(methylamino)cyclopropyl]methoxy]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound Name4-[[1-(methylamino)cyclopropyl]methoxy]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide
PubChem CID139398051
Molecular FormulaC22H26F3N9O2
Molecular Weight505.51 g/mol
Exact Mass505.22
IUPAC Name4-[[1-(methylamino)cyclopropyl]methoxy]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide
SMILESCNC1(COc2nc(C(=O)NCC(F)(F)F)nc(N3CCC(c4c[nH]c5nccnc45)CC3)n2)CC1
InChIInChI=1S/C22H26F3N9O2/c1-26-21(4-5-21)12-36-20-32-17(18(35)30-11-22(23,24)25)31-19(33-20)34-8-2-13(3-9-34)14-10-29-16-15(14)27-6-7-28-16/h6-7,10,13,26H,2-5,8-9,11-12H2,1H3,(H,28,29)(H,30,35)
InChIKeyDGGBHYNCUKMNNQ-UHFFFAOYSA-N
XLogP1.95
TPSA133.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[1-(methylamino)cyclopropyl]methoxy]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(methylamino)cyclopropyl]methoxy]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide?
The IUPAC name of 4-[[1-(methylamino)cyclopropyl]methoxy]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide (CID 139398051) is 4-[[1-(methylamino)cyclopropyl]methoxy]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide.
What is the SMILES notation for 4-[[1-(methylamino)cyclopropyl]methoxy]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide?
The canonical SMILES for 4-[[1-(methylamino)cyclopropyl]methoxy]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide is CNC1(COc2nc(C(=O)NCC(F)(F)F)nc(N3CCC(c4c[nH]c5nccnc45)CC3)n2)CC1.
What is the InChIKey of 4-[[1-(methylamino)cyclopropyl]methoxy]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide?
The InChIKey is DGGBHYNCUKMNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N9O2/c1-26-21(4-5-21)12-36-20-32-17(18(35)30-11-22(23,24)25)31-19(33-20)34-8-2-13(3-9-34)14-10-29-16-15(14)27-6-7-28-16/h6-7,10,13,26H,2-5,8-9,11-12H2,1H3,(H,28,29)(H,30,35).
What are the key properties of 4-[[1-(methylamino)cyclopropyl]methoxy]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide?
4-[[1-(methylamino)cyclopropyl]methoxy]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide has a molecular weight of 505.51 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(methylamino)cyclopropyl]methoxy]-6-[4-(5H-pyrrolo[2,3-b]pyrazin-7-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 139398051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).