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

C23H24N4O4 — CID 153160749

IUPACN-[(1S,2S)-2-hydroxycyclopentyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESCn1ccc(-c2ccc(Cc3cc4c(c(C(=O)N[C@H]5CCC[C@@H]5O)c3)OCO4)cn2)n1
InChIInChI=1S/C23H24N4O4/c1-27-8-7-18(26-27)17-6-5-14(12-24-17)9-15-10-16(22-21(11-15)30-13-31-22)23(29)25-19-3-2-4-20(19)28/h5-8,10-12,19-20,28H,2-4,9,13H2,1H3,(H,25,29)/t19-,20-/m0/s1
InChIKeyWCHVZXHUSGMRMO-PMACEKPBSA-N
MW420.47 g/mol
LogP2.44
Rot. Bonds5

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

N-[(1S,2S)-2-hydroxycyclopentyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 153160749) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclopentyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclopentyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide
PubChem CID153160749
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC NameN-[(1S,2S)-2-hydroxycyclopentyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESCn1ccc(-c2ccc(Cc3cc4c(c(C(=O)N[C@H]5CCC[C@@H]5O)c3)OCO4)cn2)n1
InChIInChI=1S/C23H24N4O4/c1-27-8-7-18(26-27)17-6-5-14(12-24-17)9-15-10-16(22-21(11-15)30-13-31-22)23(29)25-19-3-2-4-20(19)28/h5-8,10-12,19-20,28H,2-4,9,13H2,1H3,(H,25,29)/t19-,20-/m0/s1
InChIKeyWCHVZXHUSGMRMO-PMACEKPBSA-N
XLogP2.44
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S,2S)-2-hydroxycyclobutyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide
CID 148695470
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-(2-hydroxycyclopentyl)-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide
CID 146624273
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
6-[[2-fluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclopentyl]imidazo[1,2-a]pyridine-8-carboxamide
CID 146501201
6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-N-(2-oxaspiro[3.3]heptan-6-yl)quinoline-8-carboxamide
CID 146503240
5-chloro-4-[[6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
CID 129017531
N-(3,3-dimethyloxan-4-yl)-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide
CID 153228651
6-[[2,6-difluoro-4-(1-methylpyrazol-3-yl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide
CID 146501259

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclopentyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclopentyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide (CID 153160749) is N-[(1S,2S)-2-hydroxycyclopentyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclopentyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclopentyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide is Cn1ccc(-c2ccc(Cc3cc4c(c(C(=O)N[C@H]5CCC[C@@H]5O)c3)OCO4)cn2)n1.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclopentyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is WCHVZXHUSGMRMO-PMACEKPBSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-27-8-7-18(26-27)17-6-5-14(12-24-17)9-15-10-16(22-21(11-15)30-13-31-22)23(29)25-19-3-2-4-20(19)28/h5-8,10-12,19-20,28H,2-4,9,13H2,1H3,(H,25,29)/t19-,20-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclopentyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide?
N-[(1S,2S)-2-hydroxycyclopentyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 2.44, 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-hydroxycyclopentyl]-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 153160749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).