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

C34H31N5O5 — CID 67510217

IUPACN-[1-(2-carbamoyl-1,3-dioxolan-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)OCCO1
InChIInChI=1S/C34H31N5O5/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/h1-18,22,30H,19-21,23H2,(H2,35,41)(H,37,40)
InChIKeyKYLMPZHEDWPXCU-UHFFFAOYSA-N
MW589.65 g/mol
LogP4.08
Rot. Bonds11

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

N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 67510217) has the molecular formula C34H31N5O5 and a molecular weight of 589.65 g/mol. Its IUPAC name is N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID67510217
Molecular FormulaC34H31N5O5
Molecular Weight589.65 g/mol
Exact Mass589.23
IUPAC NameN-[1-(2-carbamoyl-1,3-dioxolan-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)OCCO1
InChIInChI=1S/C34H31N5O5/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/h1-18,22,30H,19-21,23H2,(H2,35,41)(H,37,40)
InChIKeyKYLMPZHEDWPXCU-UHFFFAOYSA-N
XLogP4.08
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide (CID 67510217) is N-[1-(2-carbamoyl-1,3-dioxolan-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-dioxolan-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-(2-carbamoyl-1,3-dioxolan-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)OCCO1.
What is the InChIKey of N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is KYLMPZHEDWPXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O5/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/h1-18,22,30H,19-21,23H2,(H2,35,41)(H,37,40).
What are the key properties of N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide?
N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 589.65 g/mol, XLogP of 4.08, 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-dioxolan-2-yl)-2-phenylethyl]-2-[3-(3-phenylmethoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 67510217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).