N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[1-(4-fluorophenyl)ethyl-methylamino]acetamide

C23H29FN4O2 — CID 17475192

IUPACN-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[1-(4-fluorophenyl)ethyl-methylamino]acetamide
SMILESCc1c(C#N)c(NC(=O)CN(C)C(C)c2ccc(F)cc2)n(CC2CCCO2)c1C
InChIInChI=1S/C23H29FN4O2/c1-15-16(2)28(13-20-6-5-11-30-20)23(21(15)12-25)26-22(29)14-27(4)17(3)18-7-9-19(24)10-8-18/h7-10,17,20H,5-6,11,13-14H2,1-4H3,(H,26,29)
InChIKeyBUJQFBGKUBHXHP-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.93
Rot. Bonds7

About N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[1-(4-fluorophenyl)ethyl-methylamino]acetamide

N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[1-(4-fluorophenyl)ethyl-methylamino]acetamide (PubChem CID 17475192) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[1-(4-fluorophenyl)ethyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[1-(4-fluorophenyl)ethyl-methylamino]acetamide
PubChem CID17475192
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC NameN-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[1-(4-fluorophenyl)ethyl-methylamino]acetamide
SMILESCc1c(C#N)c(NC(=O)CN(C)C(C)c2ccc(F)cc2)n(CC2CCCO2)c1C
InChIInChI=1S/C23H29FN4O2/c1-15-16(2)28(13-20-6-5-11-30-20)23(21(15)12-25)26-22(29)14-27(4)17(3)18-7-9-19(24)10-8-18/h7-10,17,20H,5-6,11,13-14H2,1-4H3,(H,26,29)
InChIKeyBUJQFBGKUBHXHP-UHFFFAOYSA-N
XLogP3.93
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[1-(4-fluorophenyl)ethyl-methylamino]acetamide?
The IUPAC name of N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[1-(4-fluorophenyl)ethyl-methylamino]acetamide (CID 17475192) is N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[1-(4-fluorophenyl)ethyl-methylamino]acetamide.
What is the SMILES notation for N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[1-(4-fluorophenyl)ethyl-methylamino]acetamide?
The canonical SMILES for N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[1-(4-fluorophenyl)ethyl-methylamino]acetamide is Cc1c(C#N)c(NC(=O)CN(C)C(C)c2ccc(F)cc2)n(CC2CCCO2)c1C.
What is the InChIKey of N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[1-(4-fluorophenyl)ethyl-methylamino]acetamide?
The InChIKey is BUJQFBGKUBHXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-15-16(2)28(13-20-6-5-11-30-20)23(21(15)12-25)26-22(29)14-27(4)17(3)18-7-9-19(24)10-8-18/h7-10,17,20H,5-6,11,13-14H2,1-4H3,(H,26,29).
What are the key properties of N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[1-(4-fluorophenyl)ethyl-methylamino]acetamide?
N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[1-(4-fluorophenyl)ethyl-methylamino]acetamide has a molecular weight of 412.51 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[1-(4-fluorophenyl)ethyl-methylamino]acetamide is sourced from PubChem (CID 17475192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).