N-[1-[4-(2-ethylpyrazol-3-yl)-2-(2-piperidin-4-ylethoxy)phenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide

C26H39N5O4 — CID 176976525

IUPACN-[1-[4-(2-ethylpyrazol-3-yl)-2-(2-piperidin-4-ylethoxy)phenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide
SMILESCCn1nccc1-c1ccc(C(CO)NC(=O)C2CC(O)CN2C)c(OCCC2CCNCC2)c1
InChIInChI=1S/C26H39N5O4/c1-3-31-23(8-12-28-31)19-4-5-21(25(14-19)35-13-9-18-6-10-27-11-7-18)22(17-32)29-26(34)24-15-20(33)16-30(24)2/h4-5,8,12,14,18,20,22,24,27,32-33H,3,6-7,9-11,13,15-17H2,1-2H3,(H,29,34)
InChIKeyWYLBIXIFVJWKOA-UHFFFAOYSA-N
MW485.63 g/mol
LogP1.55
Rot. Bonds10

About N-[1-[4-(2-ethylpyrazol-3-yl)-2-(2-piperidin-4-ylethoxy)phenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide

N-[1-[4-(2-ethylpyrazol-3-yl)-2-(2-piperidin-4-ylethoxy)phenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide (PubChem CID 176976525) has the molecular formula C26H39N5O4 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[1-[4-(2-ethylpyrazol-3-yl)-2-(2-piperidin-4-ylethoxy)phenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(2-ethylpyrazol-3-yl)-2-(2-piperidin-4-ylethoxy)phenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide
PubChem CID176976525
Molecular FormulaC26H39N5O4
Molecular Weight485.63 g/mol
Exact Mass485.30
IUPAC NameN-[1-[4-(2-ethylpyrazol-3-yl)-2-(2-piperidin-4-ylethoxy)phenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide
SMILESCCn1nccc1-c1ccc(C(CO)NC(=O)C2CC(O)CN2C)c(OCCC2CCNCC2)c1
InChIInChI=1S/C26H39N5O4/c1-3-31-23(8-12-28-31)19-4-5-21(25(14-19)35-13-9-18-6-10-27-11-7-18)22(17-32)29-26(34)24-15-20(33)16-30(24)2/h4-5,8,12,14,18,20,22,24,27,32-33H,3,6-7,9-11,13,15-17H2,1-2H3,(H,29,34)
InChIKeyWYLBIXIFVJWKOA-UHFFFAOYSA-N
XLogP1.55
TPSA111.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-ethylpyrazol-3-yl)-2-(2-piperidin-4-ylethoxy)phenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-[1-[4-(2-ethylpyrazol-3-yl)-2-(2-piperidin-4-ylethoxy)phenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide (CID 176976525) is N-[1-[4-(2-ethylpyrazol-3-yl)-2-(2-piperidin-4-ylethoxy)phenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-[4-(2-ethylpyrazol-3-yl)-2-(2-piperidin-4-ylethoxy)phenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-[4-(2-ethylpyrazol-3-yl)-2-(2-piperidin-4-ylethoxy)phenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide is CCn1nccc1-c1ccc(C(CO)NC(=O)C2CC(O)CN2C)c(OCCC2CCNCC2)c1.
What is the InChIKey of N-[1-[4-(2-ethylpyrazol-3-yl)-2-(2-piperidin-4-ylethoxy)phenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide?
The InChIKey is WYLBIXIFVJWKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O4/c1-3-31-23(8-12-28-31)19-4-5-21(25(14-19)35-13-9-18-6-10-27-11-7-18)22(17-32)29-26(34)24-15-20(33)16-30(24)2/h4-5,8,12,14,18,20,22,24,27,32-33H,3,6-7,9-11,13,15-17H2,1-2H3,(H,29,34).
What are the key properties of N-[1-[4-(2-ethylpyrazol-3-yl)-2-(2-piperidin-4-ylethoxy)phenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide?
N-[1-[4-(2-ethylpyrazol-3-yl)-2-(2-piperidin-4-ylethoxy)phenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 1.55, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-ethylpyrazol-3-yl)-2-(2-piperidin-4-ylethoxy)phenyl]-2-hydroxyethyl]-4-hydroxy-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 176976525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).