1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrrole-3-carboxamide

C20H19BrF2N4O2 — CID 155754731

IUPAC1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCC(=O)N2CC(F)(F)C[C@H]2C#N)cn1Cc1ccc(Br)cc1
InChIInChI=1S/C20H19BrF2N4O2/c1-13-6-15(11-26(13)10-14-2-4-16(21)5-3-14)19(29)25-9-18(28)27-12-20(22,23)7-17(27)8-24/h2-6,11,17H,7,9-10,12H2,1H3,(H,25,29)/t17-/m0/s1
InChIKeyPRNMYYLUCWOVRO-KRWDZBQOSA-N
MW465.30 g/mol
LogP3.10
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrrole-3-carboxamide

1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrrole-3-carboxamide (PubChem CID 155754731) has the molecular formula C20H19BrF2N4O2 and a molecular weight of 465.30 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrrole-3-carboxamide
PubChem CID155754731
Molecular FormulaC20H19BrF2N4O2
Molecular Weight465.30 g/mol
Exact Mass464.07
IUPAC Name1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCC(=O)N2CC(F)(F)C[C@H]2C#N)cn1Cc1ccc(Br)cc1
InChIInChI=1S/C20H19BrF2N4O2/c1-13-6-15(11-26(13)10-14-2-4-16(21)5-3-14)19(29)25-9-18(28)27-12-20(22,23)7-17(27)8-24/h2-6,11,17H,7,9-10,12H2,1H3,(H,25,29)/t17-/m0/s1
InChIKeyPRNMYYLUCWOVRO-KRWDZBQOSA-N
XLogP3.10
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrrole-3-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrrole-3-carboxamide (CID 155754731) is 1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrrole-3-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrrole-3-carboxamide is Cc1cc(C(=O)NCC(=O)N2CC(F)(F)C[C@H]2C#N)cn1Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrrole-3-carboxamide?
The InChIKey is PRNMYYLUCWOVRO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19BrF2N4O2/c1-13-6-15(11-26(13)10-14-2-4-16(21)5-3-14)19(29)25-9-18(28)27-12-20(22,23)7-17(27)8-24/h2-6,11,17H,7,9-10,12H2,1H3,(H,25,29)/t17-/m0/s1.
What are the key properties of 1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrrole-3-carboxamide?
1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrrole-3-carboxamide has a molecular weight of 465.30 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-5-methylpyrrole-3-carboxamide is sourced from PubChem (CID 155754731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).