1-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide

C24H25ClFN5O3 — CID 66927851

IUPAC1-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide
SMILESCn1nccc1-c1cc(NC(=O)c2ccc(F)c(Cl)c2)ccc1OCCN1CCCC1C(N)=O
InChIInChI=1S/C24H25ClFN5O3/c1-30-20(8-9-28-30)17-14-16(29-24(33)15-4-6-19(26)18(25)13-15)5-7-22(17)34-12-11-31-10-2-3-21(31)23(27)32/h4-9,13-14,21H,2-3,10-12H2,1H3,(H2,27,32)(H,29,33)
InChIKeyXAXXBOTTWRZOPH-UHFFFAOYSA-N
MW485.95 g/mol
LogP3.46
Rot. Bonds8

About 1-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide

1-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide (PubChem CID 66927851) has the molecular formula C24H25ClFN5O3 and a molecular weight of 485.95 g/mol. Its IUPAC name is 1-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide
PubChem CID66927851
Molecular FormulaC24H25ClFN5O3
Molecular Weight485.95 g/mol
Exact Mass485.16
IUPAC Name1-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide
SMILESCn1nccc1-c1cc(NC(=O)c2ccc(F)c(Cl)c2)ccc1OCCN1CCCC1C(N)=O
InChIInChI=1S/C24H25ClFN5O3/c1-30-20(8-9-28-30)17-14-16(29-24(33)15-4-6-19(26)18(25)13-15)5-7-22(17)34-12-11-31-10-2-3-21(31)23(27)32/h4-9,13-14,21H,2-3,10-12H2,1H3,(H2,27,32)(H,29,33)
InChIKeyXAXXBOTTWRZOPH-UHFFFAOYSA-N
XLogP3.46
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide (CID 66927851) is 1-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide is Cn1nccc1-c1cc(NC(=O)c2ccc(F)c(Cl)c2)ccc1OCCN1CCCC1C(N)=O.
What is the InChIKey of 1-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is XAXXBOTTWRZOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O3/c1-30-20(8-9-28-30)17-14-16(29-24(33)15-4-6-19(26)18(25)13-15)5-7-22(17)34-12-11-31-10-2-3-21(31)23(27)32/h4-9,13-14,21H,2-3,10-12H2,1H3,(H2,27,32)(H,29,33).
What are the key properties of 1-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide?
1-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 485.95 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(3-chloro-4-fluorobenzoyl)amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66927851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).