N-[(1S,2S)-2-hydroxycyclobutyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide

C22H22N4O4 — CID 148695470

IUPACN-[(1S,2S)-2-hydroxycyclobutyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESCn1ccc(-c2ccc(Cc3cc4c(c(C(=O)N[C@H]5CC[C@@H]5O)c3)OCO4)cn2)n1
InChIInChI=1S/C22H22N4O4/c1-26-7-6-17(25-26)16-3-2-13(11-23-16)8-14-9-15(21-20(10-14)29-12-30-21)22(28)24-18-4-5-19(18)27/h2-3,6-7,9-11,18-19,27H,4-5,8,12H2,1H3,(H,24,28)/t18-,19-/m0/s1
InChIKeyNUIASKNRNRRJLR-OALUTQOASA-N
MW406.44 g/mol
LogP2.05
Rot. Bonds5

About N-[(1S,2S)-2-hydroxycyclobutyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide

N-[(1S,2S)-2-hydroxycyclobutyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 148695470) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclobutyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclobutyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide
PubChem CID148695470
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[(1S,2S)-2-hydroxycyclobutyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESCn1ccc(-c2ccc(Cc3cc4c(c(C(=O)N[C@H]5CC[C@@H]5O)c3)OCO4)cn2)n1
InChIInChI=1S/C22H22N4O4/c1-26-7-6-17(25-26)16-3-2-13(11-23-16)8-14-9-15(21-20(10-14)29-12-30-21)22(28)24-18-4-5-19(18)27/h2-3,6-7,9-11,18-19,27H,4-5,8,12H2,1H3,(H,24,28)/t18-,19-/m0/s1
InChIKeyNUIASKNRNRRJLR-OALUTQOASA-N
XLogP2.05
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S,2S)-2-hydroxycyclopentyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide
CID 153160749
N-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide
CID 162482301
2-fluoro-N-[(3S,4S)-4-hydroxyoxan-3-yl]-3,4-dimethyl-5-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]benzamide
CID 137404563
N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 142503659
N-[(3R,4S)-3-hydroxyoxan-4-yl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]quinoline-8-carboxamide
CID 146503242
N-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[4-(2-methyl-1,3-oxazol-4-yl)phenyl]methyl]-1,3-benzodioxole-4-carboxamide
CID 162482314
N-(3,3-dimethyloxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide
CID 153228651
5-chloro-4-[[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
CID 129017531
N-[(3R,4S)-3-hydroxyoxan-4-yl]-6-(1-methylpyrazol-4-yl)-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide
CID 147196532
4-amino-7-[(6-chloro-3-pyridinyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methylbenzimidazole-5-carboxamide
CID 130407532
6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]imidazo[1,2-a]pyridine-8-carboxamide
CID 146501248
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]thieno[2,3-b]pyridine-6-carboxamide
CID 150560056

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclobutyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclobutyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide (CID 148695470) is N-[(1S,2S)-2-hydroxycyclobutyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclobutyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclobutyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide is Cn1ccc(-c2ccc(Cc3cc4c(c(C(=O)N[C@H]5CC[C@@H]5O)c3)OCO4)cn2)n1.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclobutyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is NUIASKNRNRRJLR-OALUTQOASA-N. The full InChI is InChI=1S/C22H22N4O4/c1-26-7-6-17(25-26)16-3-2-13(11-23-16)8-14-9-15(21-20(10-14)29-12-30-21)22(28)24-18-4-5-19(18)27/h2-3,6-7,9-11,18-19,27H,4-5,8,12H2,1H3,(H,24,28)/t18-,19-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclobutyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide?
N-[(1S,2S)-2-hydroxycyclobutyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclobutyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 148695470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).