(2S,5R)-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 154827283

IUPAC(2S,5R)-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
SMILESCc1cc(NC2CC(C)NN2)nc([C@]2(O)CC[C@@](C)(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)OC2)c1
InChIInChI=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
InChIKeyKWZKGDIZJOMBNW-SYAGBIQZSA-N
MW538.63 g/mol
LogP2.37
Rot. Bonds7

About (2S,5R)-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

(2S,5R)-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 154827283) has the molecular formula C27H35FN8O3 and a molecular weight of 538.63 g/mol. Its IUPAC name is (2S,5R)-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(2S,5R)-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 CID154827283
Molecular FormulaC27H35FN8O3
Molecular Weight538.63 g/mol
Exact Mass538.28
IUPAC Name(2S,5R)-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
SMILESCc1cc(NC2CC(C)NN2)nc([C@]2(O)CC[C@@](C)(C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)OC2)c1
InChIInChI=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
InChIKeyKWZKGDIZJOMBNW-SYAGBIQZSA-N
XLogP2.37
TPSA138.25 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S,5R)-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 with MolForge

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Related Compounds

CID 129073633
CID 129073633
CID 129088596
CID 129088596
CID 129088597
CID 129088597
CID 154827276
CID 154827276
CID 154827279
CID 154827279
CID 154827280
CID 154827280
CID 154827282
CID 154827282
CID 154827284
CID 154827284
CID 154827270
CID 154827270
CID 154827274
CID 154827274
CID 137699276
CID 137699276
CID 129073624
CID 129073624

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-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 (2S,5R)-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 154827283) is (2S,5R)-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 (2S,5R)-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 (2S,5R)-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 (2S,5R)-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-SYAGBIQZSA-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 (2S,5R)-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?
(2S,5R)-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 (2S,5R)-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 154827283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).