N-[1-[4-[6-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide

C26H33F3N4O2 — CID 123779464

IUPACN-[1-[4-[6-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
SMILESO=C(NC(CF)C(O)c1ccc(-c2ccc(CN3CCC4(CCNCC4)CC3)nc2)cc1)C(F)F
InChIInChI=1S/C26H33F3N4O2/c27-15-22(32-25(35)24(28)29)23(34)19-3-1-18(2-4-19)20-5-6-21(31-16-20)17-33-13-9-26(10-14-33)7-11-30-12-8-26/h1-6,16,22-24,30,34H,7-15,17H2,(H,32,35)
InChIKeyGASHISQDCOXGEA-UHFFFAOYSA-N
MW490.57 g/mol
LogP3.47
Rot. Bonds8

About N-[1-[4-[6-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide

N-[1-[4-[6-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide (PubChem CID 123779464) has the molecular formula C26H33F3N4O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is N-[1-[4-[6-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[1-[4-[6-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
PubChem CID123779464
Molecular FormulaC26H33F3N4O2
Molecular Weight490.57 g/mol
Exact Mass490.26
IUPAC NameN-[1-[4-[6-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
SMILESO=C(NC(CF)C(O)c1ccc(-c2ccc(CN3CCC4(CCNCC4)CC3)nc2)cc1)C(F)F
InChIInChI=1S/C26H33F3N4O2/c27-15-22(32-25(35)24(28)29)23(34)19-3-1-18(2-4-19)20-5-6-21(31-16-20)17-33-13-9-26(10-14-33)7-11-30-12-8-26/h1-6,16,22-24,30,34H,7-15,17H2,(H,32,35)
InChIKeyGASHISQDCOXGEA-UHFFFAOYSA-N
XLogP3.47
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 73672620
2-(3,3-Difluoro-cyclopentyl)-2-hydroxy-2-phenyl-N-(1-pyridin-2-ylmethyl-piperidin-4-yl)-acetamide
CID 10836338
N-((2S,3R)-4-(1-(4-tert-butylpyridin-2-yl)cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 52941347
(R)-Phenyl[(2R,5S)-5-(4-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]carbonyl}benzyl)pyrrolidin-2-yl]methanol
CID 67972431
2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[6-[(R)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 118557745
1-(4-Fluoro-phenyl)-4-(5-fluoro-pyridin-2-yl)-4-piperazin-1-yl-butan-1-ol
CID 44298902
methyl N-[(1S)-1-[[(1S,3S,4S)-1-benzyl-3-hydroxy-5-[4-[6-(hydroxymethyl)-3-pyridyl]phenyl]-4-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethyl-butanoyl]amino]pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
CID 56594367
US9802918, Example 35
CID 124089498
US9802918, Example 8
CID 124089502
US9802918, Example 2
CID 124089505
US9802918, Example 3
CID 124089540
US9802918, Example 36
CID 124089642

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[6-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The IUPAC name of N-[1-[4-[6-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide (CID 123779464) is N-[1-[4-[6-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[1-[4-[6-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-[1-[4-[6-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide is O=C(NC(CF)C(O)c1ccc(-c2ccc(CN3CCC4(CCNCC4)CC3)nc2)cc1)C(F)F.
What is the InChIKey of N-[1-[4-[6-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
The InChIKey is GASHISQDCOXGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O2/c27-15-22(32-25(35)24(28)29)23(34)19-3-1-18(2-4-19)20-5-6-21(31-16-20)17-33-13-9-26(10-14-33)7-11-30-12-8-26/h1-6,16,22-24,30,34H,7-15,17H2,(H,32,35).
What are the key properties of N-[1-[4-[6-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide?
N-[1-[4-[6-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide has a molecular weight of 490.57 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[6-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 123779464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).