(5E)-9-amino-4-fluoro-N-[3-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)-1,2,3,4-tetrahydropyridin-5-yl]spiro[2,8-diazabicyclo[5.3.2]dodeca-1,5-diene-12,1'-cyclohexane]-10-carboxamide

C29H46F2N8O — CID 155150973

IUPAC(5E)-9-amino-4-fluoro-N-[3-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)-1,2,3,4-tetrahydropyridin-5-yl]spiro[2,8-diazabicyclo[5.3.2]dodeca-1,5-diene-12,1'-cyclohexane]-10-carboxamide
SMILESNC1NC2/C=C\C(F)C/N=C(\CC23CCCCC3)C1C(=O)NC1=CNCC(F)C1N1CCC(N2CCNC2)CC1
InChIInChI=1S/C29H46F2N8O/c30-19-4-5-24-29(8-2-1-3-9-29)14-22(35-15-19)25(27(32)37-24)28(40)36-23-17-34-16-21(31)26(23)38-11-6-20(7-12-38)39-13-10-33-18-39/h4-5,17,19-21,24-27,33-34,37H,1-3,6-16,18,32H2,(H,36,40)/b5-4-,35-22-
InChIKeyHXULNDXCBGFXPS-PRQIHVBLSA-N
MW560.74 g/mol
LogP1.14
Rot. Bonds4

About (5E)-9-amino-4-fluoro-N-[3-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)-1,2,3,4-tetrahydropyridin-5-yl]spiro[2,8-diazabicyclo[5.3.2]dodeca-1,5-diene-12,1'-cyclohexane]-10-carboxamide

(5E)-9-amino-4-fluoro-N-[3-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)-1,2,3,4-tetrahydropyridin-5-yl]spiro[2,8-diazabicyclo[5.3.2]dodeca-1,5-diene-12,1'-cyclohexane]-10-carboxamide (PubChem CID 155150973) has the molecular formula C29H46F2N8O and a molecular weight of 560.74 g/mol. Its IUPAC name is (5E)-9-amino-4-fluoro-N-[3-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)-1,2,3,4-tetrahydropyridin-5-yl]spiro[2,8-diazabicyclo[5.3.2]dodeca-1,5-diene-12,1'-cyclohexane]-10-carboxamide.

Molecular Properties

Compound Name(5E)-9-amino-4-fluoro-N-[3-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)-1,2,3,4-tetrahydropyridin-5-yl]spiro[2,8-diazabicyclo[5.3.2]dodeca-1,5-diene-12,1'-cyclohexane]-10-carboxamide
PubChem CID155150973
Molecular FormulaC29H46F2N8O
Molecular Weight560.74 g/mol
Exact Mass560.38
IUPAC Name(5E)-9-amino-4-fluoro-N-[3-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)-1,2,3,4-tetrahydropyridin-5-yl]spiro[2,8-diazabicyclo[5.3.2]dodeca-1,5-diene-12,1'-cyclohexane]-10-carboxamide
SMILESNC1NC2/C=C\C(F)C/N=C(\CC23CCCCC3)C1C(=O)NC1=CNCC(F)C1N1CCC(N2CCNC2)CC1
InChIInChI=1S/C29H46F2N8O/c30-19-4-5-24-29(8-2-1-3-9-29)14-22(35-15-19)25(27(32)37-24)28(40)36-23-17-34-16-21(31)26(23)38-11-6-20(7-12-38)39-13-10-33-18-39/h4-5,17,19-21,24-27,33-34,37H,1-3,6-16,18,32H2,(H,36,40)/b5-4-,35-22-
InChIKeyHXULNDXCBGFXPS-PRQIHVBLSA-N
XLogP1.14
TPSA110.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.74
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5E)-9-amino-4-fluoro-N-[3-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)-1,2,3,4-tetrahydropyridin-5-yl]spiro[2,8-diazabicyclo[5.3.2]dodeca-1,5-diene-12,1'-cyclohexane]-10-carboxamide with MolForge

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Related Compounds

16-amino-12-fluoro-2-methyl-N-[4-[1-(oxetan-3-yl)piperidin-4-yl]piperidin-3-yl]-10,15-diazabicyclo[7.5.3]heptadec-9-ene-17-carboxamide
CID 123486970
N-[2-[1-[(2S)-spiro[2.5]octane-2-carbonyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide
CID 42245735
(3R,4R)-4-amino-1-cyclohexyl-N-(1-pyridin-2-ylcyclopropyl)piperidine-3-carboxamide
CID 175719148
3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)piperidin-3-yl]propanamide
CID 123961608
2-amino-6-fluoro-N-(4-imidazolidin-1-ylpiperidin-3-yl)-1,2,3,3a,6,7-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129133111
N-(2-piperazin-1-ylpyrimidin-5-yl)spiro[3.3]heptane-3-carboxamide
CID 166295473
N-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclohexanecarboxamide;hydrochloride
CID 120995374
(1-cyclopentylpyrazol-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997672
2-[1-(aminomethyl)cyclohexyl]-N-(1-cyclopropylpiperidin-4-yl)acetamide
CID 104677721
[1-(2,4-difluorophenyl)cyclobutyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995939
N-(1-cyclohexylpiperidin-4-yl)pyrrolidine-3-carboxamide
CID 119895220
2-[1-(aminomethyl)cyclohexyl]-N-(1-cyclopropylpyrrolidin-3-yl)acetamide
CID 104678068

Frequently Asked Questions

What is the IUPAC name of (5E)-9-amino-4-fluoro-N-[3-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)-1,2,3,4-tetrahydropyridin-5-yl]spiro[2,8-diazabicyclo[5.3.2]dodeca-1,5-diene-12,1'-cyclohexane]-10-carboxamide?
The IUPAC name of (5E)-9-amino-4-fluoro-N-[3-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)-1,2,3,4-tetrahydropyridin-5-yl]spiro[2,8-diazabicyclo[5.3.2]dodeca-1,5-diene-12,1'-cyclohexane]-10-carboxamide (CID 155150973) is (5E)-9-amino-4-fluoro-N-[3-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)-1,2,3,4-tetrahydropyridin-5-yl]spiro[2,8-diazabicyclo[5.3.2]dodeca-1,5-diene-12,1'-cyclohexane]-10-carboxamide.
What is the SMILES notation for (5E)-9-amino-4-fluoro-N-[3-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)-1,2,3,4-tetrahydropyridin-5-yl]spiro[2,8-diazabicyclo[5.3.2]dodeca-1,5-diene-12,1'-cyclohexane]-10-carboxamide?
The canonical SMILES for (5E)-9-amino-4-fluoro-N-[3-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)-1,2,3,4-tetrahydropyridin-5-yl]spiro[2,8-diazabicyclo[5.3.2]dodeca-1,5-diene-12,1'-cyclohexane]-10-carboxamide is NC1NC2/C=C\C(F)C/N=C(\CC23CCCCC3)C1C(=O)NC1=CNCC(F)C1N1CCC(N2CCNC2)CC1.
What is the InChIKey of (5E)-9-amino-4-fluoro-N-[3-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)-1,2,3,4-tetrahydropyridin-5-yl]spiro[2,8-diazabicyclo[5.3.2]dodeca-1,5-diene-12,1'-cyclohexane]-10-carboxamide?
The InChIKey is HXULNDXCBGFXPS-PRQIHVBLSA-N. The full InChI is InChI=1S/C29H46F2N8O/c30-19-4-5-24-29(8-2-1-3-9-29)14-22(35-15-19)25(27(32)37-24)28(40)36-23-17-34-16-21(31)26(23)38-11-6-20(7-12-38)39-13-10-33-18-39/h4-5,17,19-21,24-27,33-34,37H,1-3,6-16,18,32H2,(H,36,40)/b5-4-,35-22-.
What are the key properties of (5E)-9-amino-4-fluoro-N-[3-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)-1,2,3,4-tetrahydropyridin-5-yl]spiro[2,8-diazabicyclo[5.3.2]dodeca-1,5-diene-12,1'-cyclohexane]-10-carboxamide?
(5E)-9-amino-4-fluoro-N-[3-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)-1,2,3,4-tetrahydropyridin-5-yl]spiro[2,8-diazabicyclo[5.3.2]dodeca-1,5-diene-12,1'-cyclohexane]-10-carboxamide has a molecular weight of 560.74 g/mol, XLogP of 1.14, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-9-amino-4-fluoro-N-[3-fluoro-4-(4-imidazolidin-1-ylpiperidin-1-yl)-1,2,3,4-tetrahydropyridin-5-yl]spiro[2,8-diazabicyclo[5.3.2]dodeca-1,5-diene-12,1'-cyclohexane]-10-carboxamide is sourced from PubChem (CID 155150973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).