(2R,5S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-2-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide

C27H35FN8O3 — CID 154827284

About (2R,5S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-2-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide

(2R,5S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-2-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide (PubChem CID 154827284) has the molecular formula C27H35FN8O3 and a molecular weight of 538.63 g/mol. Its IUPAC name is (2R,5S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-2-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-2-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide
• PubChem CID: 154827284
• Molecular Formula: C27H35FN8O3
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.28
• IUPAC Name: (2R,5S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-2-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide
• SMILES: Cc1cc(NC2CC(C)NN2)nc([C@@]2(O)CC[C@](C)(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)OC2)c1
• InChI: InChI=1S/C27H35FN8O3/c1-16-9-21(32-22(10-16)33-23-11-17(2)34-35-23)27(38)8-7-26(4,39-15-27)25(37)31-18(3)19-5-6-24(29-12-19)36-14-20(28)13-30-36/h5-6,9-10,12-14,17-18,23,34-35,38H,7-8,11,15H2,1-4H3,(H,31,37)(H,32,33)/t17?,18-,23?,26+,27+/m0/s1
• InChIKey: KWZKGDIZJOMBNW-YXLBSDERSA-N
• XLogP: 2.37
• TPSA: 138.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-2-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide?

The IUPAC name of (2R,5S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-2-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide (CID 154827284) is (2R,5S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-2-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide.

What is the SMILES notation for (2R,5S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-2-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide?

The canonical SMILES for (2R,5S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-2-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide is Cc1cc(NC2CC(C)NN2)nc([C@@]2(O)CC[C@](C)(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)OC2)c1.

What is the InChIKey of (2R,5S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-2-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide?

The InChIKey is KWZKGDIZJOMBNW-YXLBSDERSA-N. The full InChI is InChI=1S/C27H35FN8O3/c1-16-9-21(32-22(10-16)33-23-11-17(2)34-35-23)27(38)8-7-26(4,39-15-27)25(37)31-18(3)19-5-6-24(29-12-19)36-14-20(28)13-30-36/h5-6,9-10,12-14,17-18,23,34-35,38H,7-8,11,15H2,1-4H3,(H,31,37)(H,32,33)/t17?,18-,23?,26+,27+/m0/s1.

What are the key properties of (2R,5S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-2-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide?

(2R,5S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-2-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide has a molecular weight of 538.63 g/mol, XLogP of 2.37, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-2-methyl-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide is sourced from PubChem (CID 154827284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).