N-[[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide

C26H31N5O3 — CID 118668486

IUPACN-[[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
SMILESCCN1CCCC1CNC(=O)c1cccc(CNC(=O)c2ccc(-c3cn[nH]c3)c(OC)c2)c1
InChIInChI=1S/C26H31N5O3/c1-3-31-11-5-8-22(31)17-28-25(32)19-7-4-6-18(12-19)14-27-26(33)20-9-10-23(24(13-20)34-2)21-15-29-30-16-21/h4,6-7,9-10,12-13,15-16,22H,3,5,8,11,14,17H2,1-2H3,(H,27,33)(H,28,32)(H,29,30)
InChIKeyREFWKLXNGKEUSQ-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.23
Rot. Bonds9

About N-[[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide

N-[[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide (PubChem CID 118668486) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
PubChem CID118668486
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-[[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
SMILESCCN1CCCC1CNC(=O)c1cccc(CNC(=O)c2ccc(-c3cn[nH]c3)c(OC)c2)c1
InChIInChI=1S/C26H31N5O3/c1-3-31-11-5-8-22(31)17-28-25(32)19-7-4-6-18(12-19)14-27-26(33)20-9-10-23(24(13-20)34-2)21-15-29-30-16-21/h4,6-7,9-10,12-13,15-16,22H,3,5,8,11,14,17H2,1-2H3,(H,27,33)(H,28,32)(H,29,30)
InChIKeyREFWKLXNGKEUSQ-UHFFFAOYSA-N
XLogP3.23
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
The IUPAC name of N-[[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide (CID 118668486) is N-[[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide.
What is the SMILES notation for N-[[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
The canonical SMILES for N-[[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide is CCN1CCCC1CNC(=O)c1cccc(CNC(=O)c2ccc(-c3cn[nH]c3)c(OC)c2)c1.
What is the InChIKey of N-[[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
The InChIKey is REFWKLXNGKEUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-3-31-11-5-8-22(31)17-28-25(32)19-7-4-6-18(12-19)14-27-26(33)20-9-10-23(24(13-20)34-2)21-15-29-30-16-21/h4,6-7,9-10,12-13,15-16,22H,3,5,8,11,14,17H2,1-2H3,(H,27,33)(H,28,32)(H,29,30).
What are the key properties of N-[[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide?
N-[[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide has a molecular weight of 461.57 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]methyl]-3-methoxy-4-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 118668486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).