N-[(4S,5R)-9-(5-fluoro-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide

C21H25FN4O3 — CID 169415607

IUPACN-[(4S,5R)-9-(5-fluoro-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide
SMILESC[C@]1(NC(=O)c2cccnc2)CCOC2(CCN(c3ccc(F)cn3)CC2)[C@@H]1O
InChIInChI=1S/C21H25FN4O3/c1-20(25-18(27)15-3-2-9-23-13-15)8-12-29-21(19(20)28)6-10-26(11-7-21)17-5-4-16(22)14-24-17/h2-5,9,13-14,19,28H,6-8,10-12H2,1H3,(H,25,27)/t19-,20+/m1/s1
InChIKeyOTMJCGIPHJPPHD-UXHICEINSA-N
MW400.45 g/mol
LogP1.92
Rot. Bonds3

About N-[(4S,5R)-9-(5-fluoro-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide

N-[(4S,5R)-9-(5-fluoro-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide (PubChem CID 169415607) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[(4S,5R)-9-(5-fluoro-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4S,5R)-9-(5-fluoro-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide
PubChem CID169415607
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC NameN-[(4S,5R)-9-(5-fluoro-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide
SMILESC[C@]1(NC(=O)c2cccnc2)CCOC2(CCN(c3ccc(F)cn3)CC2)[C@@H]1O
InChIInChI=1S/C21H25FN4O3/c1-20(25-18(27)15-3-2-9-23-13-15)8-12-29-21(19(20)28)6-10-26(11-7-21)17-5-4-16(22)14-24-17/h2-5,9,13-14,19,28H,6-8,10-12H2,1H3,(H,25,27)/t19-,20+/m1/s1
InChIKeyOTMJCGIPHJPPHD-UXHICEINSA-N
XLogP1.92
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(4S,5R)-9-(5-fluoro-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[(4S,5R)-5-hydroxy-4-methyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide
CID 169420453
N-[(4R,5S)-5-hydroxy-4-methyl-9-(5-methyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyridine-2-carboxamide
CID 166615698
N-[(4S,5R)-5-hydroxy-4-methyl-9-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-morpholin-4-ylacetamide
CID 169413140
N-[(4S,5R)-9-(3-fluoro-4-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 169418603
N-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide
CID 137336615
N-[(4S,5R)-5-hydroxy-4-methyl-9-(6-methylsulfanyl-2-pyridinyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
CID 169414275
N-[(4S,5R)-5-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 169415115
N-[(4R,5S)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 137345173
N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide
CID 166618987
N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
CID 165426728
N-[(4R,5S)-9-(6-aminopyrimidin-4-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methylsulfanylacetamide
CID 137336905
formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 171708873

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-9-(5-fluoro-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(4S,5R)-9-(5-fluoro-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide (CID 169415607) is N-[(4S,5R)-9-(5-fluoro-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(4S,5R)-9-(5-fluoro-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(4S,5R)-9-(5-fluoro-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide is C[C@]1(NC(=O)c2cccnc2)CCOC2(CCN(c3ccc(F)cn3)CC2)[C@@H]1O.
What is the InChIKey of N-[(4S,5R)-9-(5-fluoro-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide?
The InChIKey is OTMJCGIPHJPPHD-UXHICEINSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-20(25-18(27)15-3-2-9-23-13-15)8-12-29-21(19(20)28)6-10-26(11-7-21)17-5-4-16(22)14-24-17/h2-5,9,13-14,19,28H,6-8,10-12H2,1H3,(H,25,27)/t19-,20+/m1/s1.
What are the key properties of N-[(4S,5R)-9-(5-fluoro-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide?
N-[(4S,5R)-9-(5-fluoro-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide has a molecular weight of 400.45 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5R)-9-(5-fluoro-2-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 169415607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).