(3Z,7Z)-N-[2-fluoro-5-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]phenyl]-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-2H-1,5-diazonine-8-carboxamide

C28H34FN7O3 — CID 170635629

IUPAC(3Z,7Z)-N-[2-fluoro-5-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]phenyl]-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-2H-1,5-diazonine-8-carboxamide
SMILESCC1=C(C(=O)Nc2cc(NC(=O)CN3CCC(CO)CC3)ccc2F)\C=N/C(C)/C=C(c2cnn(C)c2)/N=C\1
InChIInChI=1S/C28H34FN7O3/c1-18-12-31-25(21-13-32-35(3)15-21)10-19(2)30-14-23(18)28(39)34-26-11-22(4-5-24(26)29)33-27(38)16-36-8-6-20(17-37)7-9-36/h4-5,10-15,19-20,37H,6-9,16-17H2,1-3H3,(H,33,38)(H,34,39)/b23-18-,25-10+,30-14-,31-12-
InChIKeyQAADZALPOXVMDD-LKJATMJMSA-N
MW535.62 g/mol
LogP3.04
Rot. Bonds7

About (3Z,7Z)-N-[2-fluoro-5-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]phenyl]-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-2H-1,5-diazonine-8-carboxamide

(3Z,7Z)-N-[2-fluoro-5-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]phenyl]-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-2H-1,5-diazonine-8-carboxamide (PubChem CID 170635629) has the molecular formula C28H34FN7O3 and a molecular weight of 535.62 g/mol. Its IUPAC name is (3Z,7Z)-N-[2-fluoro-5-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]phenyl]-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-2H-1,5-diazonine-8-carboxamide.

Molecular Properties

Compound Name(3Z,7Z)-N-[2-fluoro-5-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]phenyl]-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-2H-1,5-diazonine-8-carboxamide
PubChem CID170635629
Molecular FormulaC28H34FN7O3
Molecular Weight535.62 g/mol
Exact Mass535.27
IUPAC Name(3Z,7Z)-N-[2-fluoro-5-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]phenyl]-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-2H-1,5-diazonine-8-carboxamide
SMILESCC1=C(C(=O)Nc2cc(NC(=O)CN3CCC(CO)CC3)ccc2F)\C=N/C(C)/C=C(c2cnn(C)c2)/N=C\1
InChIInChI=1S/C28H34FN7O3/c1-18-12-31-25(21-13-32-35(3)15-21)10-19(2)30-14-23(18)28(39)34-26-11-22(4-5-24(26)29)33-27(38)16-36-8-6-20(17-37)7-9-36/h4-5,10-15,19-20,37H,6-9,16-17H2,1-3H3,(H,33,38)(H,34,39)/b23-18-,25-10+,30-14-,31-12-
InChIKeyQAADZALPOXVMDD-LKJATMJMSA-N
XLogP3.04
TPSA124.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.62
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3Z,7Z)-N-[2-fluoro-5-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]phenyl]-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-2H-1,5-diazonine-8-carboxamide with MolForge

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Related Compounds

N-(4-fluorophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60967333
N-(3-acetamido-4-fluorophenyl)-2-piperazin-1-ylacetamide
CID 60928545
N-[5-[[2-(4-fluoropiperidin-1-yl)acetyl]amino]-2-methyl-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 170634759
2-[4-(hydroxymethyl)piperidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 47284409
N-(5-chloro-2-pyridinyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 110899282
2-[4-(hydroxymethyl)piperidin-1-yl]-N-(4-phenylphenyl)acetamide
CID 60510320
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methylphenyl)acetamide
CID 62372251
2-(4-cyclopropylpiperidin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 155241408
N-(3-chloro-4-fluorophenyl)-2-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 53026920
2-(4-methylpiperidin-1-yl)-N-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]acetamide
CID 138588375
N-(7-chloroquinolin-2-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 167970559
N-(3-chloro-4-fluorophenyl)-2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetamide
CID 90495502

Frequently Asked Questions

What is the IUPAC name of (3Z,7Z)-N-[2-fluoro-5-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]phenyl]-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-2H-1,5-diazonine-8-carboxamide?
The IUPAC name of (3Z,7Z)-N-[2-fluoro-5-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]phenyl]-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-2H-1,5-diazonine-8-carboxamide (CID 170635629) is (3Z,7Z)-N-[2-fluoro-5-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]phenyl]-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-2H-1,5-diazonine-8-carboxamide.
What is the SMILES notation for (3Z,7Z)-N-[2-fluoro-5-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]phenyl]-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-2H-1,5-diazonine-8-carboxamide?
The canonical SMILES for (3Z,7Z)-N-[2-fluoro-5-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]phenyl]-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-2H-1,5-diazonine-8-carboxamide is CC1=C(C(=O)Nc2cc(NC(=O)CN3CCC(CO)CC3)ccc2F)\C=N/C(C)/C=C(c2cnn(C)c2)/N=C\1.
What is the InChIKey of (3Z,7Z)-N-[2-fluoro-5-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]phenyl]-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-2H-1,5-diazonine-8-carboxamide?
The InChIKey is QAADZALPOXVMDD-LKJATMJMSA-N. The full InChI is InChI=1S/C28H34FN7O3/c1-18-12-31-25(21-13-32-35(3)15-21)10-19(2)30-14-23(18)28(39)34-26-11-22(4-5-24(26)29)33-27(38)16-36-8-6-20(17-37)7-9-36/h4-5,10-15,19-20,37H,6-9,16-17H2,1-3H3,(H,33,38)(H,34,39)/b23-18-,25-10+,30-14-,31-12-.
What are the key properties of (3Z,7Z)-N-[2-fluoro-5-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]phenyl]-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-2H-1,5-diazonine-8-carboxamide?
(3Z,7Z)-N-[2-fluoro-5-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]phenyl]-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-2H-1,5-diazonine-8-carboxamide has a molecular weight of 535.62 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z)-N-[2-fluoro-5-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]phenyl]-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-2H-1,5-diazonine-8-carboxamide is sourced from PubChem (CID 170635629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).