N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide

C34H29N5O5 — CID 141244801

IUPACN-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide
SMILESNC(=O)C1(C(Cc2ccccc2)NC(=O)c2cccnc2-n2ccc(-c3cccc(OCc4ccccc4)c3)n2)OC=CO1
InChIInChI=1S/C34H29N5O5/c35-33(41)34(43-19-20-44-34)30(21-24-9-3-1-4-10-24)37-32(40)28-15-8-17-36-31(28)39-18-16-29(38-39)26-13-7-14-27(22-26)42-23-25-11-5-2-6-12-25/h1-20,22,30H,21,23H2,(H2,35,41)(H,37,40)
InChIKeyTVHLVKKDBKNKJO-UHFFFAOYSA-N
MW587.64 g/mol
LogP4.55
Rot. Bonds11

About N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide

N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 141244801) has the molecular formula C34H29N5O5 and a molecular weight of 587.64 g/mol. Its IUPAC name is N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID141244801
Molecular FormulaC34H29N5O5
Molecular Weight587.64 g/mol
Exact Mass587.22
IUPAC NameN-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide
SMILESNC(=O)C1(C(Cc2ccccc2)NC(=O)c2cccnc2-n2ccc(-c3cccc(OCc4ccccc4)c3)n2)OC=CO1
InChIInChI=1S/C34H29N5O5/c35-33(41)34(43-19-20-44-34)30(21-24-9-3-1-4-10-24)37-32(40)28-15-8-17-36-31(28)39-18-16-29(38-39)26-13-7-14-27(22-26)42-23-25-11-5-2-6-12-25/h1-20,22,30H,21,23H2,(H2,35,41)(H,37,40)
InChIKeyTVHLVKKDBKNKJO-UHFFFAOYSA-N
XLogP4.55
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.64
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 53311694
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4H-chromeno[4,3-c]pyrazol-2-yl)pyridine-3-carboxamide
CID 66719865
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-methoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide
CID 66720148
6-pyrazol-1-yl-N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
CID 89463802
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CID 124156596
1-(2-hydroxyethyl)-N-[4-[5-(methylcarbamoyl)naphthalen-2-yl]oxy-2-pyridinyl]pyrazole-4-carboxamide
CID 145351799
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CID 10621987
2-(4-phenoxyphenyl)-8-(pyridin-2-ylmethoxy)-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
CID 135971416
2-anilino-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
CID 90680997
2-(4-Fluorophenylamino)-N-((1-(3-phenoxybenzyl)-1H-1,2,3-triazol4-yl)methyl)nicotinamide
CID 90680998
2-(4-Methoxyphenylamino)-N-((1-(3-phenoxybenzyl)-1H-1,2,3-triazol-4-yl)methyl) nicotinamide
CID 90681001
2-(3-fluoroanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
CID 90681002

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide (CID 141244801) is N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide is NC(=O)C1(C(Cc2ccccc2)NC(=O)c2cccnc2-n2ccc(-c3cccc(OCc4ccccc4)c3)n2)OC=CO1.
What is the InChIKey of N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is TVHLVKKDBKNKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O5/c35-33(41)34(43-19-20-44-34)30(21-24-9-3-1-4-10-24)37-32(40)28-15-8-17-36-31(28)39-18-16-29(38-39)26-13-7-14-27(22-26)42-23-25-11-5-2-6-12-25/h1-20,22,30H,21,23H2,(H2,35,41)(H,37,40).
What are the key properties of N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide?
N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 587.64 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 141244801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).