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

C26H33FN8O3 — CID 154827282

IUPAC(2S,5R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide
SMILESCc1cc(NC2CC(C)NN2)nc([C@]2(O)CC[C@@H](C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)OC2)c1
InChIInChI=1S/C26H33FN8O3/c1-15-8-21(31-22(9-15)32-23-10-16(2)33-34-23)26(37)7-6-20(38-14-26)25(36)30-17(3)18-4-5-24(28-11-18)35-13-19(27)12-29-35/h4-5,8-9,11-13,16-17,20,23,33-34,37H,6-7,10,14H2,1-3H3,(H,30,36)(H,31,32)/t16?,17-,20-,23?,26-/m0/s1
InChIKeyNKGZZXPYHUGJKB-JAJHUSLUSA-N
MW524.60 g/mol
LogP1.98
Rot. Bonds7

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

(2S,5R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide (PubChem CID 154827282) has the molecular formula C26H33FN8O3 and a molecular weight of 524.60 g/mol. Its IUPAC name is (2S,5R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide
PubChem CID154827282
Molecular FormulaC26H33FN8O3
Molecular Weight524.60 g/mol
Exact Mass524.27
IUPAC Name(2S,5R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide
SMILESCc1cc(NC2CC(C)NN2)nc([C@]2(O)CC[C@@H](C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)OC2)c1
InChIInChI=1S/C26H33FN8O3/c1-15-8-21(31-22(9-15)32-23-10-16(2)33-34-23)26(37)7-6-20(38-14-26)25(36)30-17(3)18-4-5-24(28-11-18)35-13-19(27)12-29-35/h4-5,8-9,11-13,16-17,20,23,33-34,37H,6-7,10,14H2,1-3H3,(H,30,36)(H,31,32)/t16?,17-,20-,23?,26-/m0/s1
InChIKeyNKGZZXPYHUGJKB-JAJHUSLUSA-N
XLogP1.98
TPSA138.25 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide?
The IUPAC name of (2S,5R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide (CID 154827282) is (2S,5R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide.
What is the SMILES notation for (2S,5R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide?
The canonical SMILES for (2S,5R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-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@@H](C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)OC2)c1.
What is the InChIKey of (2S,5R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide?
The InChIKey is NKGZZXPYHUGJKB-JAJHUSLUSA-N. The full InChI is InChI=1S/C26H33FN8O3/c1-15-8-21(31-22(9-15)32-23-10-16(2)33-34-23)26(37)7-6-20(38-14-26)25(36)30-17(3)18-4-5-24(28-11-18)35-13-19(27)12-29-35/h4-5,8-9,11-13,16-17,20,23,33-34,37H,6-7,10,14H2,1-3H3,(H,30,36)(H,31,32)/t16?,17-,20-,23?,26-/m0/s1.
What are the key properties of (2S,5R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide?
(2S,5R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide has a molecular weight of 524.60 g/mol, XLogP of 1.98, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-5-hydroxy-5-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]oxane-2-carboxamide is sourced from PubChem (CID 154827282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).