4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide

C26H33F2N9O4 — CID 121409552

IUPAC4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide
SMILESC[C@H](CO)NC(=O)c1nc(OC[C@@H]2CC2(F)F)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1
InChIInChI=1S/C26H33F2N9O4/c1-15(11-38)32-23(39)22-33-24(35-25(34-22)41-13-18-8-26(18,27)28)37-5-3-16(4-6-37)12-40-20-7-17(9-30-21(20)29)19-10-36(2)14-31-19/h7,9-10,14-16,18,38H,3-6,8,11-13H2,1-2H3,(H2,29,30)(H,32,39)/t15-,18+/m1/s1
InChIKeySNVFFWIXJGRKQQ-QAPCUYQASA-N
MW573.61 g/mol
LogP1.69
Rot. Bonds11

About 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide

4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide (PubChem CID 121409552) has the molecular formula C26H33F2N9O4 and a molecular weight of 573.61 g/mol. Its IUPAC name is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide
PubChem CID121409552
Molecular FormulaC26H33F2N9O4
Molecular Weight573.61 g/mol
Exact Mass573.26
IUPAC Name4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide
SMILESC[C@H](CO)NC(=O)c1nc(OC[C@@H]2CC2(F)F)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1
InChIInChI=1S/C26H33F2N9O4/c1-15(11-38)32-23(39)22-33-24(35-25(34-22)41-13-18-8-26(18,27)28)37-5-3-16(4-6-37)12-40-20-7-17(9-30-21(20)29)19-10-36(2)14-31-19/h7,9-10,14-16,18,38H,3-6,8,11-13H2,1-2H3,(H2,29,30)(H,32,39)/t15-,18+/m1/s1
InChIKeySNVFFWIXJGRKQQ-QAPCUYQASA-N
XLogP1.69
TPSA166.43 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide?
The IUPAC name of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide (CID 121409552) is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide.
What is the SMILES notation for 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide?
The canonical SMILES for 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide is C[C@H](CO)NC(=O)c1nc(OC[C@@H]2CC2(F)F)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1.
What is the InChIKey of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide?
The InChIKey is SNVFFWIXJGRKQQ-QAPCUYQASA-N. The full InChI is InChI=1S/C26H33F2N9O4/c1-15(11-38)32-23(39)22-33-24(35-25(34-22)41-13-18-8-26(18,27)28)37-5-3-16(4-6-37)12-40-20-7-17(9-30-21(20)29)19-10-36(2)14-31-19/h7,9-10,14-16,18,38H,3-6,8,11-13H2,1-2H3,(H2,29,30)(H,32,39)/t15-,18+/m1/s1.
What are the key properties of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide?
4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide has a molecular weight of 573.61 g/mol, XLogP of 1.69, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121409552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).