3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;N-cyclopropyl-3-[1-(5-hydroxy-3-pyridinyl)pyrazol-4-yl]-4-methylbenzamide;2-oxaspiro[3.3]heptan-6-ol

C50H56N8O8 — CID 161108093

IUPAC3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;N-cyclopropyl-3-[1-(5-hydroxy-3-pyridinyl)pyrazol-4-yl]-4-methylbenzamide;2-oxaspiro[3.3]heptan-6-ol
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(O)c2)c1.Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(OC3CC(CO)(CO)C3)c2)c1.OC1CC2(COC2)C1
InChIInChI=1S/C25H28N4O4.C19H18N4O2.C6H10O2/c1-16-2-3-17(24(32)28-19-4-5-19)6-23(16)18-10-27-29(13-18)20-7-21(12-26-11-20)33-22-8-25(9-22,14-30)15-31;1-12-2-3-13(19(25)22-15-4-5-15)6-18(12)14-8-21-23(11-14)16-7-17(24)10-20-9-16;7-5-1-6(2-5)3-8-4-6/h2-3,6-7,10-13,19,22,30-31H,4-5,8-9,14-15H2,1H3,(H,28,32);2-3,6-11,15,24H,4-5H2,1H3,(H,22,25);5,7H,1-4H2
InChIKeyUJICXJLJDKPYOU-UHFFFAOYSA-N
MW897.05 g/mol
LogP5.65
Rot. Bonds12

About 3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;N-cyclopropyl-3-[1-(5-hydroxy-3-pyridinyl)pyrazol-4-yl]-4-methylbenzamide;2-oxaspiro[3.3]heptan-6-ol

3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;N-cyclopropyl-3-[1-(5-hydroxy-3-pyridinyl)pyrazol-4-yl]-4-methylbenzamide;2-oxaspiro[3.3]heptan-6-ol (PubChem CID 161108093) has the molecular formula C50H56N8O8 and a molecular weight of 897.05 g/mol. Its IUPAC name is 3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;N-cyclopropyl-3-[1-(5-hydroxy-3-pyridinyl)pyrazol-4-yl]-4-methylbenzamide;2-oxaspiro[3.3]heptan-6-ol.

Molecular Properties

Compound Name3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;N-cyclopropyl-3-[1-(5-hydroxy-3-pyridinyl)pyrazol-4-yl]-4-methylbenzamide;2-oxaspiro[3.3]heptan-6-ol
PubChem CID161108093
Molecular FormulaC50H56N8O8
Molecular Weight897.05 g/mol
Exact Mass896.42
IUPAC Name3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;N-cyclopropyl-3-[1-(5-hydroxy-3-pyridinyl)pyrazol-4-yl]-4-methylbenzamide;2-oxaspiro[3.3]heptan-6-ol
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(O)c2)c1.Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(OC3CC(CO)(CO)C3)c2)c1.OC1CC2(COC2)C1
InChIInChI=1S/C25H28N4O4.C19H18N4O2.C6H10O2/c1-16-2-3-17(24(32)28-19-4-5-19)6-23(16)18-10-27-29(13-18)20-7-21(12-26-11-20)33-22-8-25(9-22,14-30)15-31;1-12-2-3-13(19(25)22-15-4-5-15)6-18(12)14-8-21-23(11-14)16-7-17(24)10-20-9-16;7-5-1-6(2-5)3-8-4-6/h2-3,6-7,10-13,19,22,30-31H,4-5,8-9,14-15H2,1H3,(H,28,32);2-3,6-11,15,24H,4-5H2,1H3,(H,22,25);5,7H,1-4H2
InChIKeyUJICXJLJDKPYOU-UHFFFAOYSA-N
XLogP5.65
TPSA219.00 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500897.05
LogP ≤ 55.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;N-cyclopropyl-3-[1-(5-hydroxy-3-pyridinyl)pyrazol-4-yl]-4-methylbenzamide;2-oxaspiro[3.3]heptan-6-ol with MolForge

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Related Compounds

3-[1-[5-(1-carbamoylcyclopropyl)-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide
CID 134325343
N-cyclopropyl-4-methyl-3-[1-[5-[(1-pentan-3-ylpiperidin-4-yl)amino]-3-pyridinyl]pyrazol-4-yl]benzamide
CID 154999645
N-cyclopropyl-3-[1-[5-[[1-(1,4-dioxan-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]-4-methylbenzamide
CID 134325351
N-cyclopropyl-4-methyl-3-[1-[5-[[1-(oxan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
CID 134325374
N-cyclopropyl-4-methyl-3-[1-[6-(oxan-4-yl)pyrazin-2-yl]pyrazol-4-yl]benzamide
CID 134325342
N-cyclopropyl-4-methyl-3-[1-[5-[[1-(2-methyloxan-4-yl)piperidin-4-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
CID 134325469
3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 134328481
N-cyclopropyl-3-[1-(5-methoxy-3-pyridinyl)imidazol-4-yl]-4-methylbenzamide
CID 134325490
3-[1-(4-chlorophenyl)pyrazol-4-yl]-4-methylbenzoic acid
CID 118409218
N-cyclopropyl-4-methyl-3-[1-[6-(4-methylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]pyrazol-4-yl]benzamide
CID 134328558
2-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]-7-methoxyimidazo[1,2-a]pyridine-6-sulfinate
CID 155015554
3-[1-(6-tert-butylsulfinyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide
CID 155015549

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;N-cyclopropyl-3-[1-(5-hydroxy-3-pyridinyl)pyrazol-4-yl]-4-methylbenzamide;2-oxaspiro[3.3]heptan-6-ol?
The IUPAC name of 3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;N-cyclopropyl-3-[1-(5-hydroxy-3-pyridinyl)pyrazol-4-yl]-4-methylbenzamide;2-oxaspiro[3.3]heptan-6-ol (CID 161108093) is 3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;N-cyclopropyl-3-[1-(5-hydroxy-3-pyridinyl)pyrazol-4-yl]-4-methylbenzamide;2-oxaspiro[3.3]heptan-6-ol.
What is the SMILES notation for 3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;N-cyclopropyl-3-[1-(5-hydroxy-3-pyridinyl)pyrazol-4-yl]-4-methylbenzamide;2-oxaspiro[3.3]heptan-6-ol?
The canonical SMILES for 3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;N-cyclopropyl-3-[1-(5-hydroxy-3-pyridinyl)pyrazol-4-yl]-4-methylbenzamide;2-oxaspiro[3.3]heptan-6-ol is Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(O)c2)c1.Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(OC3CC(CO)(CO)C3)c2)c1.OC1CC2(COC2)C1.
What is the InChIKey of 3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;N-cyclopropyl-3-[1-(5-hydroxy-3-pyridinyl)pyrazol-4-yl]-4-methylbenzamide;2-oxaspiro[3.3]heptan-6-ol?
The InChIKey is UJICXJLJDKPYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4.C19H18N4O2.C6H10O2/c1-16-2-3-17(24(32)28-19-4-5-19)6-23(16)18-10-27-29(13-18)20-7-21(12-26-11-20)33-22-8-25(9-22,14-30)15-31;1-12-2-3-13(19(25)22-15-4-5-15)6-18(12)14-8-21-23(11-14)16-7-17(24)10-20-9-16;7-5-1-6(2-5)3-8-4-6/h2-3,6-7,10-13,19,22,30-31H,4-5,8-9,14-15H2,1H3,(H,28,32);2-3,6-11,15,24H,4-5H2,1H3,(H,22,25);5,7H,1-4H2.
What are the key properties of 3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;N-cyclopropyl-3-[1-(5-hydroxy-3-pyridinyl)pyrazol-4-yl]-4-methylbenzamide;2-oxaspiro[3.3]heptan-6-ol?
3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;N-cyclopropyl-3-[1-(5-hydroxy-3-pyridinyl)pyrazol-4-yl]-4-methylbenzamide;2-oxaspiro[3.3]heptan-6-ol has a molecular weight of 897.05 g/mol, XLogP of 5.65, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;N-cyclopropyl-3-[1-(5-hydroxy-3-pyridinyl)pyrazol-4-yl]-4-methylbenzamide;2-oxaspiro[3.3]heptan-6-ol is sourced from PubChem (CID 161108093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).